[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate
| Internal ID | 19f602ac-cb2d-4c41-92bc-6b2908dd3146 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1)CCC4C(C)CCC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1)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/h12-13,15-16,27,35-39,41-43H,8-11,14,17-26,28-34H2,1-7H3 |
| InChI Key | XXLILNVFRASZGT-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 | 15.90 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/0daf0280-876a-11ee-a961-6774bb7f8f82.jpg "2D Structure of [17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.35% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 96.04% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.65% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.08% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.81% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.31% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.53% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.57% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.93% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.89% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.58% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.30% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.70% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.59% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.75% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.46% | 98.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.28% | 94.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.19% | 92.88% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.17% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.93% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.92% | 91.24% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.52% | 97.53% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.00% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.90% | 94.97% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.87% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.68% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.72% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.35% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.17% | 96.38% |
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.
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| There are no matching plants. |
| PubChem | 163035698 |
| LOTUS | LTS0210334 |
| wikiData | Q105344085 |