[17-(5,6-Dimethylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 560c32a9-7c7d-4dd8-b4e3-02177f1a6568 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylhept-5-en-2-yl)-4,10,13,14-tetramethyl-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/h22-23,25-26,29H,10-19H2,1-9H3 |
| InChI Key | PDEYWDRGPXAGPH-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 | 9.70 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dimethylhept-5-en-2-yl)-4,10,13,14-tetramethyl-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/a9277c60-871a-11ee-8300-c9bbb7d3efd5.jpg "2D Structure of [17-(5,6-Dimethylhept-5-en-2-yl)-4,10,13,14-tetramethyl-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 | 98.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.37% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.39% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.29% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.80% | 97.79% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.54% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.19% | 85.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.12% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.98% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.56% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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.
| Brassica napus |
| PubChem | 85916297 |
| LOTUS | LTS0128306 |
| wikiData | Q105206434 |