Enoxolone
fo-305eae1601d2c7c2
Identity
- Type
- MolecularAnion
- CAS
- 471-53-4
- EC
- 207-444-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
18- (3β,20β)-3-Hydroxy-11-oxoolean-12-en-29-oic acid
- 18beta-glycyrrhetic acid
- 18β-Glycyrrhetic acid
- 18β-Glycyrrhetinic acid
- 3beta-hydroxy-11-oxoolean-12-en-30-oate
- 3beta-hydroxy-11-oxoolean-12-en-30-oic acid
- Arthrodont
- Biosone
- Glycyrrhetic acid
- Glycyrrhetin
- Glycyrrhetinate
- Glycyrrhetinic acid
- MeSH ID: D006034
- Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,20β)-
- Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-
- Subglycyrrhelinic acid
- Uralenic acid
- α-Glycyrrhetinic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | -1, 0 |
| InChI2D key string chemrof:inchi2d_key_string | MPDGHEJMBKOTSU-YKLVYJNSSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34), InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1, InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12, [H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C |
| IUPAC name chemrof:IUPAC_name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Molecular formula chemrof:molecular_formula | C30H45O4, C30H46O4 |
| Molecular mass chemrof:molecular_mass | 469.686, 470.694 |
| Monoisotopic mass chemrof:monoisotopic_mass | 469.33233, 470.33961 |
| SMILES string chemrof:smiles_string | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1, CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 |
Known URLs
33Where 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=471-53-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17573 | enrich_references.chebi_id_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30853 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.006.769 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9020669 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB13089 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:3178 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/3178 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL230006 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/P540XA09DR | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.943I | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C02283 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00156 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C02283 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00156 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003521 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR0106150014 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=165746 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C526 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:CBW | enrich_references.chebi_xrefs |
| pharos.nih.gov | https://pharos.nih.gov/ligands/UYNLNKT5GDPG | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL230006 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10114 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=557763 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14411793 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17166674 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18771671 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24386942 | enrich_references.chebi_xrefs |
| reaxys | reaxys:2229654 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1311506 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q5948038 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Enoxolone | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Glycyrrhetinic_acid | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 81533ac5-4949-444a-b964-b1fa6ac96b0b | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 1adc3997-b285-44da-911a-5dbfffd98940 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| bee8ceb3-e867-44c2-bd3b-d3b369ee89ff | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 78dc45fd-339d-4dfe-94c3-02867a800c96 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 00e7c8d7-6dac-4310-a4da-f9c4c7fb4ad4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 2170a375-4ebb-4a67-8f15-89f672715e03 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 9b10880c-64eb-4dcf-abbf-9093b2f794d9 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| cb13796b-a72d-4e3d-b3e3-8e9d51d5d3cd | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 71664771-f4ad-400b-b98e-d4b4d045462b | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 45fe62c7-00d1-449f-8fad-cac0b609c1f1 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b6dc7a56-65b3-4faf-bdb0-9b6dee85770a | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 41ff1c72-83be-445d-a7b3-26099490dee9 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| f970fdce-ea4d-4922-b73d-e817079b425a | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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