[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-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 | 744fe9df-10f0-464d-9adc-0158ace10aef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-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) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C29H48O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-20,22-27H,7,10-18H2,1-6H3/b9-8+/t19-,20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | UYLNVBMDYCAKQN-YCJLPCSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-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/2023/11/59be8c40-8747-11ee-b349-63384c0e5951.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-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 | 98.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.52% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.03% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.49% | 82.69% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 91.72% | 89.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.09% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.10% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.55% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.42% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.39% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.60% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.11% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.68% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.63% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.52% | 97.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.84% | 95.36% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.65% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.24% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.10% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.99% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21771298 |
| LOTUS | LTS0082749 |
| wikiData | Q105281624 |