(3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 63d1bd5a-20a1-455a-a840-94b1af99beda |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O2/c1-9-22(19(2)3)11-10-20(4)23-12-13-24-29-25(14-16-30(23,24)6)31(7)17-15-27(32)21(5)26(31)18-28(29)33-8/h19-20,22-23,25-28,32H,5,9-18H2,1-4,6-8H3/t20-,22+,23-,25+,26+,27+,28-,30-,31-/m1/s1 |
| InChI Key | YDFAHFSQGNVKOA-AMTWZWCBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8f3af920-86e9-11ee-b25e-413c08426ce9.jpg "2D Structure of (3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.25% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.13% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.62% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.26% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.08% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.04% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.48% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.27% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.61% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.65% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
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 | 10766247 |
| LOTUS | LTS0129102 |
| wikiData | Q105346699 |