(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(1S,2S)-2-methyl-1-propan-2-ylcyclopropyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 39477afa-86d9-4d90-8052-94ecbf6a38b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > C24-propyl sterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(1S,2S)-2-methyl-1-propan-2-ylcyclopropyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1CC1(CCC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)C(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@]1(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)30(18-21(30)4)16-11-20(3)25-9-10-26-24-8-7-22-17-23(31)12-14-28(22,5)27(24)13-15-29(25,26)6/h7,19-21,23-27,31H,8-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | SBYOCAVAULFQMS-WAUANWQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(1S,2S)-2-methyl-1-propan-2-ylcyclopropyl]butan-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/a681cd80-86c2-11ee-a8a7-8b9a6fd3bcac.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(1S,2S)-2-methyl-1-propan-2-ylcyclopropyl]butan-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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.40% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.39% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.65% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.33% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.23% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.20% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.91% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.06% | 92.78% |
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.
| There are no matching plants. |
| PubChem | 14213687 |
| LOTUS | LTS0078174 |
| wikiData | Q105249790 |