[(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate
| Internal ID | eed5c6ed-6c05-43b3-a67e-db7a9b8a3536 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1 |
| InChI Key | YGGLFLYOEHJHSC-SHGMFYAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H51NO5 |
| Molecular Weight | 529.70 g/mol |
| Exact Mass | 529.37672373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.90 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8e53f6d0-85ae-11ee-a0be-1128f008be23.jpg "2D Structure of [(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-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 | 99.00% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.54% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 91.29% | 96.01% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 90.90% | 98.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.47% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.77% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.71% | 98.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.79% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.33% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.17% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.38% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.17% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.96% | 95.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.18% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 82.04% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.65% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.04% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.42% | 98.75% |
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.
| Pachysandra axillaris |
| PubChem | 163037626 |
| LOTUS | LTS0103299 |
| wikiData | Q105348075 |