[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 011f66cf-4ebf-4f09-89df-0846c36c5353 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4)OC(=O)C)C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C)C(C)C |
| InChI | InChI=1S/C32H54O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h16,21-22,24-27,29H,9-15,17-20H2,1-8H3/t22-,24-,25+,26+,27-,29-,30+,31-,32+/m1/s1 |
| InChI Key | YFBMUIMQJYESPZ-XUGVLKDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.20 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/217038c0-852f-11ee-af87-d130eceef7c4.jpg "2D Structure of [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-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 | 98.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.31% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.25% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.81% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.39% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.81% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.72% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.12% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.65% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.13% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.09% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
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.
| Cajanus cajan |
| PubChem | 163011666 |
| LOTUS | LTS0053860 |
| wikiData | Q105347495 |