[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | c1251cd6-0c86-4b5b-b55a-ae0a8d9e761c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
| InChI Key | PZCACFCRRKXFLZ-LGFAFGKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H48O2 |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of [(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f0064b60-85da-11ee-931b-554a8693a106.jpg "2D Structure of [(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.14% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.62% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.97% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.26% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.73% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.82% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.02% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.83% | 97.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.17% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.04% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.68% | 95.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.74% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.39% | 96.47% |
| CHEMBL3921 | Q9Y251 | Heparanase | 83.75% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.60% | 89.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.45% | 99.35% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.35% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.23% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.79% | 95.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.56% | 95.36% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.39% | 91.65% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.19% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.69% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163081386 |
| LOTUS | LTS0082886 |
| wikiData | Q105216911 |