(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
| Internal ID | 5900b2bf-44ab-4b17-a630-2e63240f666a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol |
| SMILES (Canonical) | CC(CCC(C)C(C)CO)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| InChI | InChI=1S/C28H50O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h19-26,29H,6-18H2,1-5H3/t19-,20+,21?,22?,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | PNSWSBWRTBNWNG-RKVDDWOGSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C28H50O |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2af7c3b0-84bc-11ee-a415-fd31849c36b4.jpg "2D Structure of (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.60% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.43% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 89.65% | 95.42% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.99% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.38% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.74% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.05% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.12% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.91% | 95.38% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.36% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.19% | 95.36% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.86% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.96% | 93.18% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.59% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.26% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
| CHEMBL268 | P43235 | Cathepsin K | 81.73% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.69% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.46% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.22% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.02% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.82% | 92.88% |
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.
| Carthamus tinctorius |
| Simarouba versicolor |
| PubChem | 66699452 |
| LOTUS | LTS0073305 |
| wikiData | Q105212163 |