[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate
| Internal ID | afe28961-1117-414a-a699-817ffb264159 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(C)C(C)C)C)C |
| InChI | InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3 |
| InChI Key | DWTYTVTUGPAKRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O2 |
| Molecular Weight | 663.10 g/mol |
| Exact Mass | 662.60018173 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.20 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/9438d810-864d-11ee-8202-9ff3672fa4bd.jpg "2D Structure of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.06% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.98% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.08% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.06% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.73% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.97% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.50% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.54% | 92.86% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.02% | 94.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.02% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.00% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.52% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.00% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.41% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.71% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.25% | 98.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.44% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.31% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.66% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.77% | 91.81% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.65% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.79% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.45% | 94.97% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.53% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.09% | 97.79% |
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.
| Apium graveolens |
| Tabernaemontana divaricata |
| PubChem | 77610361 |
| LOTUS | LTS0241519 |
| wikiData | Q104990754 |