[4,10,13,14-Tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d9a83057-978d-4072-a8b0-530485370000 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1C2CCC3=C(C2(CCC1OC(=O)C)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C |
| SMILES (Isomeric) | CC1C2CCC3=C(C2(CCC1OC(=O)C)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-20(2)21(3)10-11-22(4)25-14-18-32(9)28-13-12-26-23(5)29(34-24(6)33)16-17-30(26,7)27(28)15-19-31(25,32)8/h20,22-23,25-26,29H,3,10-19H2,1-2,4-9H3 |
| InChI Key | QZHIABMWLYKDJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of [4,10,13,14-Tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/636d7040-81dd-11ee-b8ad-93ed863b0965.jpg "2D Structure of [4,10,13,14-Tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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 | 99.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.55% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.98% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.60% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.73% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.03% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.42% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.77% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.05% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.71% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.86% | 98.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.99% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.00% | 92.78% |
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.
| Baccharoides anthelmintica |
| Euphorbia oxyphylla |
| Phaseolus vulgaris |
| Zea mays |
| PubChem | 14282745 |
| LOTUS | LTS0190745 |
| wikiData | Q105232047 |