[(3S,5S,8R,9R,10S,13R,14R,17S)-17-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 1e9f41da-1dd2-4f9f-89d3-55af3fb8e7c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,8R,9R,10S,13R,14R,17S)-17-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=C)C(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4)OC(=O)C)C)C)C)O |
| SMILES (Isomeric) | CC(=C)[C@@H](CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C)O |
| InChI | InChI=1S/C30H48O3/c1-19(2)26(32)10-8-20(3)24-14-17-29(6)25(24)9-11-27-28(5)15-13-23(33-21(4)31)18-22(28)12-16-30(27,29)7/h22-27,32H,1,3,8-18H2,2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30+/m0/s1 |
| InChI Key | KKRMJZQKIRQRLF-NTSWJMCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9R,10S,13R,14R,17S)-17-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/90ae3610-8592-11ee-9cc4-250a7b09e035.jpg "2D Structure of [(3S,5S,8R,9R,10S,13R,14R,17S)-17-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[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 | 98.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.02% | 82.69% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.16% | 92.98% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.88% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.59% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.75% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.71% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.28% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.09% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.01% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.53% | 97.34% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.43% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.01% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.46% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.08% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.91% | 97.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.18% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
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.
| Dittrichia viscosa subsp. viscosa |
| PubChem | 163024585 |
| LOTUS | LTS0069526 |
| wikiData | Q105142329 |