[(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] (Z)-hexadec-11-enoate
| Internal ID | e260a5f2-5c68-49cc-a2a2-560f6eb2ef4b |
| 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] (Z)-hexadec-11-enoate |
| SMILES (Canonical) | CCCCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1C)CCC4C(C)CCC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCC/C=C\CCCCCCCCCC(=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/C45H78O2/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/h12-13,25,33-36,38-42H,9-11,14-24,26-32H2,1-8H3/b13-12-/t34-,35+,36-,38+,39-,40-,41-,42-,44+,45-/m0/s1 |
| InChI Key | BBRMXPHIWPVPFL-VDBPSNCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78O2 |
| Molecular Weight | 651.10 g/mol |
| Exact Mass | 650.60018173 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 15.90 |
| 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] (Z)-hexadec-11-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ecb67a80-82a7-11ee-b45d-f384fa9dba31.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] (Z)-hexadec-11-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.01% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.18% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.51% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.33% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.14% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.73% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.88% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.87% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.77% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.25% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.87% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.52% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.29% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.72% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.21% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.06% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.58% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.04% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.88% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.41% | 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 | 162908151 |
| LOTUS | LTS0193947 |
| wikiData | Q104923009 |