(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | fcbf88bb-b139-4da9-a93c-fc14d1e16cf8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 |
| InChI Key | OEUNIWGBYMEXOA-GXZPRZHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/656a4760-8678-11ee-be17-bbea6ede7ba2.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.38% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.47% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.16% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.20% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.10% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.16% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.32% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 45047079 |
| LOTUS | LTS0112894 |
| wikiData | Q105190569 |