(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 48fb7c90-9da0-452d-82e7-46f17b560daf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC3C2CCC4=CC(CCC34C)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)C)C(C)C |
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h19-22,24-27,31H,8-18H2,1-7H3/t21-,22-,24+,25-,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | UNRBZUUWIKVDQW-QEKYCXEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7bafc6c0-8787-11ee-8a8e-ed0cfbfb3d25.jpg "2D Structure of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,6,7,8,9,11,12,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.45% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.38% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.24% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.41% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.23% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.17% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.02% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
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.
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| There are no matching plants. |
| PubChem | 163011659 |
| LOTUS | LTS0075545 |
| wikiData | Q105276106 |