[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | e8336f38-d2c2-48c1-bee7-e471ab4210e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(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]3C2=CC[C@@H]4[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/h11,19,21,23-24,26-28H,3,8-10,12-18H2,1-2,4-7H3/t21-,23+,24+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | MITHMFYJJFILDI-JVHUAAPISA-N |
| Popularity | 0 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 | 8.90 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d42d7d0-824a-11ee-aab3-436d1c3dcdad.jpg "2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.29% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.74% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.35% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.17% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.65% | 94.23% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.29% | 97.53% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.22% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.28% | 94.97% |
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 |
| Zea mays |
| PubChem | 13991209 |
| LOTUS | LTS0090612 |
| wikiData | Q105165221 |