(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | bf1ad468-29ad-4f8f-aeeb-f69bbdb97b0a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > C24-propyl sterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(C=CC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,15,17,19-21,23-27,30H,7-9,11-14,16,18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | VRLUYJWAEHZDHW-VJSFXXLFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9ed8d2b0-85a1-11ee-a06c-45a230f7befa.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,14,15,16,17-decahydro-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 | 97.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.65% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.62% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.35% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.18% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.46% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.11% | 89.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.03% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
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.
| Ixeridium gracile |
| Lepidagathis cristata |
| Pluchea lanceolata |
| Tinospora sinensis |
| PubChem | 90694767 |
| LOTUS | LTS0075434 |
| wikiData | Q105291847 |