[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | f6200549-a2e6-4fd2-a0d6-4e20e3a9bbaf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19,21,24-28H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | HDXVMNXZJASMLL-OJMNJZCNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6d60d160-85e0-11ee-ae34-dbdee4ee10ac.jpg "2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 | 99.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.39% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.18% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.80% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.25% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.20% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.87% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.76% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.59% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.78% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.52% | 98.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.84% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.76% | 94.97% |
| CHEMBL5028 | O14672 | ADAM10 | 80.75% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 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.
| Baccharoides anthelmintica |
| Cajanus cajan |
| Dioscorea polystachya |
| Wrightia tinctoria |
| Zea mays |
| PubChem | 11259252 |
| LOTUS | LTS0085151 |
| wikiData | Q82284420 |