[17-(6-ethyl-5-methylideneoctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 18-bromooctadeca-9,17-dien-5,7,15-triynoate
| Internal ID | ae5ae447-59b7-4a0e-afe1-6209a16c8d4d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(6-ethyl-5-methylideneoctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 18-bromooctadeca-9,17-dien-5,7,15-triynoate |
| SMILES (Canonical) | CCC(CC)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC#CC#CC=CCCCCC#CC=CBr)C)C |
| SMILES (Isomeric) | CCC(CC)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC#CC#CC=CCCCCC#CC=CBr)C)C |
| InChI | InChI=1S/C48H67BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3 |
| InChI Key | PJYRWJAPQIUDJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H67BrO2 |
| Molecular Weight | 755.90 g/mol |
| Exact Mass | 754.43244 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 15.50 |
| There are no found synonyms. |
![2D Structure of [17-(6-ethyl-5-methylideneoctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 18-bromooctadeca-9,17-dien-5,7,15-triynoate](https://plantaedb.com/storage/docs/compounds/2023/11/644ad870-82d7-11ee-9ef9-193b64c05704.jpg "2D Structure of [17-(6-ethyl-5-methylideneoctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 18-bromooctadeca-9,17-dien-5,7,15-triynoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.24% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 96.65% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.55% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.51% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.75% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.39% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.60% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.62% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.35% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.99% | 97.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.80% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.71% | 96.47% |
| CHEMBL240 | Q12809 | HERG | 88.08% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.61% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.38% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.85% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.14% | 94.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.98% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.78% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.94% | 89.92% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.69% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.55% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.10% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.14% | 92.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.08% | 91.19% |
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 | 73836789 |
| LOTUS | LTS0039740 |
| wikiData | Q105210226 |