(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 70d1423b-19da-46ce-9cdc-3aab3353ecd8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23+,24+,25-,26+,27+/m1/s1 |
| InChI Key | HVYWMOMLDIMFJA-BGIBFGHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O |
| Molecular Weight | 386.70 g/mol |
| Exact Mass | 386.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/db77ab60-864b-11ee-86df-bd5f6bb18715.jpg "2D Structure of (3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4523510 | Q9Y6A2 | Cholesterol 24-hydroxylase |
670 nM |
Kd |
via Super-PRED
|
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma |
20 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.08% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.29% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.40% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.25% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.51% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.35% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.63% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.67% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.48% | 95.00% |
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.
To see more specific details click the taxa you are interested in.
| Hibiscus sabdariffa |
| Yucca glauca |
| PubChem | 162906455 |
| LOTUS | LTS0099287 |
| wikiData | Q105034513 |