[17-(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] hexadeca-7,10,13-trienoate
| Internal ID | 2d0d8915-a647-4871-bc89-07f04ddce87f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(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] hexadeca-7,10,13-trienoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1C)CCC4C(C)CCC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1C)CCC4C(C)CCC(C)C(C)C)C)C |
| InChI | InChI=1S/C45H74O2/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/h10-11,13-14,16-17,25,33-36,38-42H,9,12,15,18-24,26-32H2,1-8H3 |
| InChI Key | LGVHLPGDGQPGCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O2 |
| Molecular Weight | 647.10 g/mol |
| Exact Mass | 646.56888160 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 14.60 |
| There are no found synonyms. |
![2D Structure of [17-(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] hexadeca-7,10,13-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd377360-8593-11ee-b52c-af33988b3697.jpg "2D Structure of [17-(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] hexadeca-7,10,13-trienoate")
| 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 | 98.92% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.45% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.43% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.99% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.95% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.11% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.37% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.86% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.14% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.38% | 95.92% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.23% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.15% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.04% | 85.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.93% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.57% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.26% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.79% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
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 | 163093040 |
| LOTUS | LTS0200012 |
| wikiData | Q105151593 |