[(2R,3S,4S,5R,6R)-6-[[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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
| Internal ID | b0ece3bb-e956-4421-8c24-8d3d5dce6c44 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(=C)C)C)C)O)O)O |
| InChI | InChI=1S/C51H88O7/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/h25,36-37,39-44,46-49,53-55H,3,8-24,26-34H2,1-2,4-7H3/t36-,37-,39-,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1 |
| InChI Key | FLNRGRHFRBLUIT-LDZSNVQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H88O7 |
| Molecular Weight | 813.20 g/mol |
| Exact Mass | 812.65300514 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 15.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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](https://plantaedb.com/storage/docs/compounds/2023/11/43b3e590-8579-11ee-93de-3929d51e0cdf.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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")
| 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 | 99.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.14% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.66% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.62% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.97% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.80% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.60% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.17% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.58% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.08% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.85% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.53% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.41% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.72% | 89.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.50% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.07% | 94.73% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.91% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.07% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.02% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.91% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.57% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.47% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.28% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.34% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.24% | 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.
To see more specific details click the taxa you are interested in.
| Momordica charantia |
| PubChem | 162958371 |
| LOTUS | LTS0171302 |
| wikiData | Q104997285 |