CID 13051622
| Internal ID | 9056efd4-bfef-4b9d-a203-254b60b76019 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O |
| InChI | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3 |
| InChI Key | JCLYMCVRBRHEHI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H90O7 |
| Molecular Weight | 815.30 g/mol |
| Exact Mass | 814.66865521 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 15.10 |
| 18749-71-8 |
| ST 29:1;O;Hex;FA 16:0 |
| [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| Esterified Steryl Glucosides |
| Sitosteryl (6/'-O-palmitoyl)-3-beta-D-glucopyranoside |
| 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 | 98.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.53% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.65% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 95.05% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.96% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.38% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.28% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.58% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.18% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.78% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.33% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.76% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.42% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.27% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.23% | 89.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.29% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.98% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.95% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.89% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 82.66% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.42% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.16% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.56% | 89.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.12% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.05% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
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.
| PubChem | 13051622 |
| LOTUS | LTS0197284 |
| wikiData | Q105124965 |