[(1R,4S,4aS,7S,8R,10aS)-8-acetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl (2S)-2-methylbutanoate
| Internal ID | ea3a9659-bdc1-4035-af9a-32d29e046162 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(1R,4S,4aS,7S,8R,10aS)-8-acetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC1(CCC(C2(C1CCC3=C2CCC(C3OC(=O)C)(C)C=C)C)O)C |
| SMILES (Isomeric) | CC[C@H](C)C(=O)OC[C@@]1(CC[C@@H]([C@]2([C@H]1CCC3=C2CC[C@@]([C@H]3OC(=O)C)(C)C=C)C)O)C |
| InChI | InChI=1S/C27H42O5/c1-8-17(3)24(30)31-16-26(6)15-13-22(29)27(7)20-12-14-25(5,9-2)23(32-18(4)28)19(20)10-11-21(26)27/h9,17,21-23,29H,2,8,10-16H2,1,3-7H3/t17-,21-,22-,23-,25+,26-,27+/m0/s1 |
| InChI Key | QKFZOHYVWBVZEU-CENPHFALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,4aS,7S,8R,10aS)-8-acetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7a11d50-8542-11ee-8615-29396bbec0b3.jpg "2D Structure of [(1R,4S,4aS,7S,8R,10aS)-8-acetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl (2S)-2-methylbutanoate")
| 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 | 97.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.27% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.71% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.02% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.60% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.58% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.56% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.69% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.14% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.01% | 96.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.55% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.40% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.01% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.85% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
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.
| Nepeta parnassica |
| PubChem | 162881849 |
| LOTUS | LTS0151252 |
| wikiData | Q105223085 |