[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | f0a9bfbd-10f1-4120-ad13-51ddee77dbed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C=CC5=CC=C(C=C5)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)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/C5=CC=C(C=C5)O)C)C |
| InChI | InChI=1S/C37H56O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-11,13-14,18,24-26,28,30-34,38H,7-8,12,15-17,19-23H2,1-6H3/b18-11+/t25-,26-,28+,30+,31+,32-,33+,34+,36+,37-/m1/s1 |
| InChI Key | DQTABHGEAIDIHM-PXWMHLPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O3 |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 11.90 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/04ac27b0-865a-11ee-8bfb-c7108263b0e4.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.42% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.91% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.61% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.23% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.83% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.38% | 97.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.21% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.24% | 89.62% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.02% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.37% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.03% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.59% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.70% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.44% | 94.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.34% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
| PubChem | 163188783 |
| LOTUS | LTS0180240 |
| wikiData | Q104987128 |