[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
| Internal ID | 1bc1d703-fc3d-4c47-a270-8008c30f33cf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1C)CCC4C(C)CCC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2[C@@H]1C)CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C)C |
| InChI | InChI=1S/C45H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h25,33-36,38-42H,9-24,26-32H2,1-8H3/t34-,35+,36-,38+,39-,40-,41-,42-,44+,45-/m0/s1 |
| InChI Key | KQJHTYMQOPWQEB-YCHTWHTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H80O2 |
| Molecular Weight | 653.10 g/mol |
| Exact Mass | 652.61583179 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.90 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5150de40-85d9-11ee-aabd-07a6999165cc.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate")
| 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 | 98.96% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.37% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.07% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.59% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.50% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.18% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.96% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.31% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.02% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.82% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.80% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.06% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.03% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.18% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.55% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.29% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.80% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.32% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.97% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.30% | 92.88% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.91% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.24% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 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.
| Myriophyllum verticillatum |
| PubChem | 162952481 |
| LOTUS | LTS0182407 |
| wikiData | Q105144582 |