[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-4-hydroxyoxan-2-yl]methyl octadecanoate
| Internal ID | 0d04a8cc-a75c-4747-a01c-e01207d206d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-4-hydroxyoxan-2-yl]methyl octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=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)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C57H98O9/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-51(60)62-38-50-53(63-41(6)58)52(61)54(64-42(7)59)55(66-50)65-45-33-35-56(8)44(37-45)29-30-46-48-32-31-47(57(48,9)36-34-49(46)56)40(5)27-28-43(11-2)39(3)4/h29,39-40,43,45-50,52-55,61H,10-28,30-38H2,1-9H3/t40-,43-,45+,46+,47-,48+,49+,50-,52+,53-,54-,55-,56+,57-/m1/s1 |
| InChI Key | IDNHTAQIFZKCAN-XXWXJKLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H98O9 |
| Molecular Weight | 927.40 g/mol |
| Exact Mass | 926.72108470 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 17.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-4-hydroxyoxan-2-yl]methyl octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/94aef200-8603-11ee-b78f-1dab3502f01c.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-4-hydroxyoxan-2-yl]methyl octadecanoate")
| 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 | 99.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.43% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.25% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.69% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.14% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.52% | 85.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.37% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.88% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.77% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.73% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.24% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.14% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.43% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.67% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.35% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.76% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.18% | 92.86% |
| CHEMBL5028 | O14672 | ADAM10 | 82.18% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.80% | 94.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.65% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.55% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.21% | 93.18% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.00% | 82.50% |
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.
| Pistia stratiotes |
| PubChem | 162947643 |
| LOTUS | LTS0057743 |
| wikiData | Q105111432 |