(6S,8S,9S,10R,13R,14S,17R)-6-Hydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
| Internal ID | 4abb3c2b-44bf-4b98-bd35-140e3bb12ddc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C |
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25+,26-,27-/m1/s1 |
| InChI Key | VUCDSTCRVYGRSG-FQIKLQBFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| (6S,8S,9S,10R,13R,14S,17R)-6-Hydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one |
| 4-Cholesten-6alpha-ol-3-one |
| SCHEMBL8396321 |
| 6a-hydroxy-cholest-4-en-3-one |
![2D Structure of (6S,8S,9S,10R,13R,14S,17R)-6-Hydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/003b0fd0-8735-11ee-b173-35bea0a957e4.jpg "2D Structure of (6S,8S,9S,10R,13R,14S,17R)-6-Hydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.24% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.86% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.83% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.81% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.35% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.15% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.51% | 95.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.22% | 93.18% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.01% | 94.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
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 | 13285140 |
| LOTUS | LTS0195860 |
| wikiData | Q105293195 |