[4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 933781c2-c277-4c66-9111-e787a2d6fbf8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2=C3CCC4C(C(CCC4(C3CCC12C)C)OC(=O)C)C)C(C)C |
| SMILES (Isomeric) | CC=C(CCC(C)C1CCC2=C3CCC4C(C(CCC4(C3CCC12C)C)OC(=O)C)C)C(C)C |
| InChI | InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,20-22,26-27,29-30H,10-19H2,1-8H3 |
| InChI Key | BDXOBRBVLUHIOI-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 | 9.30 |
| There are no found synonyms. |
![2D Structure of [4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/761835a0-872b-11ee-aba9-dfb53a9af84e.jpg "2D Structure of [4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.83% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.23% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.16% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.82% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.19% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.94% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.27% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.91% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.34% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.87% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.59% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.11% | 98.05% |
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.
| Phaseolus vulgaris |
| PubChem | 85601437 |
| LOTUS | LTS0130423 |
| wikiData | Q104932386 |