[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 404413cf-6fd8-49cf-986d-2aafa699cbec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OC(=O)C)C)C)C(C)CCCC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1OC(=O)C)C)C)[C@H](C)CCCC(C)C |
| InChI | InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-21,24-25,27-28H,8-18H2,1-7H3/t20-,21+,24-,25+,27+,28+,29-,30+/m1/s1 |
| InChI Key | NFDUZPFONWXJCK-QWXJZLEBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3880fc00-8588-11ee-8905-730f8881500e.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.24% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.92% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.81% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.71% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.65% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.20% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.84% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.80% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.41% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.36% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.17% | 92.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.72% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
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.
| Capsicum annuum |
| PubChem | 162935134 |
| LOTUS | LTS0192987 |
| wikiData | Q105178402 |