Canrenone
fo-d9b8ac69fd43a3c8
Identity
- Type
- Neutral molecule
- CAS
- 976-71-6
- EC
- 213-554-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 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
17- 10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2h,4'h)-dione
- 11614 R.P.
- 17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid lactone
- 17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone
- 17α-(2-Carboxyethyl)-17β-hydroxyandrosta-4,6-dien-3-one lactone
- 17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone
- 17β-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid
- 20-Spiroxa-4,6-diene-3,21-dione
- 3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid lactone
- 3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid γ-lactone
- 3-(3-Oxo-17β-hydroxy-4,6-androstadien-17α-yl)propionic acid γ-lactone
- 3′-(3-Oxo-17β-hydroxyandrosta-4,6-dien-17α-yl)-propionic acid lactone
- aldadiene
- phanurane
- Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, (17α)-
- Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregna-4,6-diene-21-carboxylic acid deriv.
- Spirolactone SC 14266
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UJVLDDZCTMKXJK-WNHSNXHDSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3, InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 |
| IUPAC name chemrof:IUPAC_name | (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione, (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione, (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-quinone |
| Molecular formula chemrof:molecular_formula | C22H28O3 |
| Molecular mass chemrof:molecular_mass | 340.463 |
| Monoisotopic mass chemrof:monoisotopic_mass | 340.20384, 340.203845 |
| SMILES string chemrof:smiles_string | CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1 |
Known URLs
19Where 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=976-71-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135445 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.012.322 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3045930 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB12221 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:478 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/478 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1463345 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/78O20X9J0U | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0003033 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.205B | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D03363 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38237 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C83582 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/9THANRDVDHDV | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1463345 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/13789 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q5033475 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Canrenone | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 510f7666-d71e-4df7-b6b9-6fb6966e143f | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 3fe9014d-f87f-415c-b7ca-a1041f606c7a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 1cef1c79-d22c-4cae-8f6f-c67e8ff05ae6 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7d9d3b15-963f-47d7-9531-800e7179c5d9 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 93c797bb-6136-429b-a63b-698b8d2263f4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 3a43b056-7278-4487-84d5-fbf0cd20006e | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c70af57e-77b0-406f-83e2-460b7a1c0777 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| ab7cdeb6-20e5-40e7-9587-7cbbc8c24fc8 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| dfb1d18e-4ca4-48ad-8e02-b6ad3716d978 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| f27bcdb8-76d4-4d6a-b3d2-9638307620f2 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 957aefed-8908-47ea-9cfa-83f2a79e3bf5 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| c5dbac82-5881-4657-9862-9400ede7d8bb | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| b89f6e93-e737-466c-9338-c6e03b31d87b | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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