Gestonorone
fo-85d237d78c773f45
Identity
- Type
- Neutral molecule
- CAS
- 2137-18-0
- EC
- 218-378-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
10- 17-acetyl-17-hydroxyestr-4-en-3-one
- 17-Hydroxy-19-norpregn-4-ene-3,20-dione
- 17α-17-Acetyl-17-hydroxyestr-4-en-3-one
- 17α-Hydroxy-19-norpregn-4-en-3,20-dione
- 17α-Hydroxy-19-norpregn-4-ene-3,20-dione
- 17α-Hydroxy-19-norprogesterone
- 17β-Acetyl-17α-hydroxyestr-4-en-3-one
- 19-Norpregn-4-en-3,20-dione-17α-ol
- 19-Norpregn-4-ene-3,20-dione, 17-hydroxy-
- Gestronol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | GTFUITFQDGVJSK-XGXHKTLJSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3, InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C |
| IUPAC name chemrof:IUPAC_name | (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one, (8R,9S,10R,13S,14S,17R)-17-ethanoyl-13-methyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
| Molecular formula chemrof:molecular_formula | C20H28O3 |
| Molecular mass chemrof:molecular_mass | 316.441 |
| Monoisotopic mass chemrof:monoisotopic_mass | 316.20384, 316.203845 |
| SMILES string chemrof:smiles_string | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C |
Known URLs
16Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=2137-18-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135991 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.016.708 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID50175631 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB13230 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:4563 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/4563 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3707212 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H4G605B7VP | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J17.210C | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154060 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL3707212 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/102210 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q5553699 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q72483033 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Gestronol | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5ac5cd22-7238-45b0-a6cc-590e5a3b39ec | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fdcc26fa-58e2-487a-8fec-e5606834c9de | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d1778327-e13c-42e7-8ae6-521750def0cb | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| a66069ec-0746-46cb-afc6-cdf580723726 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 61049490-9fb2-4067-bef8-ca5747d13a14 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 1dbc7e29-6125-4d5c-a228-8640e7127720 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 8ac407ca-f6c3-432a-aa0a-acdb17d57b7e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8e768054-51a9-451a-bde2-ca04252855bc | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 25c44148-da9f-40b6-897e-1727b347b5e4 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 1a24c0c4-3a8f-42db-abdc-1f560bc00f6b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1a145553-8053-40b7-abc3-ab94d6846bbc | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 7ef1424d-9592-4eaa-8ec0-4ad631bffa1a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d357ad54-85e6-47e9-8eda-10e83aa6ad9e | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-85d237d78c773f45",
"prefLabel": [
{
"@value": "Gestonorone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1"
],
"prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
}
}
],
"altLabel": [
{
"@value": "17-acetyl-17-hydroxyestr-4-en-3-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "original name retained as altLabel"
}
},
{
"@value": "17-Hydroxy-19-norpregn-4-ene-3,20-dione",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "17α-17-Acetyl-17-hydroxyestr-4-en-3-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "17α-Hydroxy-19-norpregn-4-en-3,20-dione",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "17α-Hydroxy-19-norpregn-4-ene-3,20-dione",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "17α-Hydroxy-19-norprogesterone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "17β-Acetyl-17α-hydroxyestr-4-en-3-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "19-Norpregn-4-en-3,20-dione-17α-ol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "19-Norpregn-4-ene-3,20-dione, 17-hydroxy-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Gestronol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2137-18-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C20H28O3"
],
"attested_by": {
"C20H28O3": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C"
],
"attested_by": {
"[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O": [
"enrich_references.chebi_semantic"
],
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O",
"[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3",
"InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1"
],
"attested_by": {
"InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic"
],
"InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"GTFUITFQDGVJSK-XGXHKTLJSA-N"
],
"attested_by": {
"GTFUITFQDGVJSK-XGXHKTLJSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
316.441
],
"attested_by": {
"316.441": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
316.20384,
316.203845
],
"attested_by": {
"316.20384": [
"enrich_references.chebi_semantic"
],
"316.203845": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",
"(8R,9S,10R,13S,14S,17R)-17-ethanoyl-13-methyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one"
],
"attested_by": {
"(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one": [
"enrich_references.pubchem_semantic"
],
"(8R,9S,10R,13S,14S,17R)-17-ethanoyl-13-methyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"
],
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "drugcentral:4563",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J17.210C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.016.708",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2137-18-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID50175631",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://drugcentral.org/drugcard/4563",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Gestronol",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H4G605B7VP",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://platform.opentargets.org/drug/CHEMBL3707212",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/102210",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[2137-18-0]"
}
},
{
"@id": "https://www.drugbank.ca/drugs/DB13230",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135991",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_135991"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3707212",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154060",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q5553699",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72483033",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102210;CAS:2137-18-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2137-18-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1a145553-8053-40b7-abc3-ab94d6846bbc",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"2137-18-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2137-18-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"218-378-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=218-378-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}