[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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] docosanoate
| Internal ID | 241dbffe-7b4b-4254-8632-faadc995d73c |
| 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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] docosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)CO |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)CO |
| InChI | InChI=1S/C57H102O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(59)64-54-50(40-58)63-55(53(61)52(54)60)62-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h31,41-43,45-50,52-55,58,60-61H,8-30,32-40H2,1-7H3 |
| InChI Key | PMUCBXMMWUMGMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H102O7 |
| Molecular Weight | 899.40 g/mol |
| Exact Mass | 898.76255559 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 18.30 |
| There are no found synonyms. |
![2D Structure of [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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] docosanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c8dc2da0-8597-11ee-97aa-47940d8d353c.jpg "2D Structure of [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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] docosanoate")
| 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 | 99.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.28% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.63% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.96% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.65% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.04% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.37% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.18% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.97% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.73% | 92.86% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.44% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.88% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.53% | 91.24% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.06% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.24% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.29% | 93.18% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.21% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.41% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.78% | 97.29% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.29% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.94% | 98.10% |
| CHEMBL5028 | O14672 | ADAM10 | 81.71% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.92% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.79% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.76% | 94.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.31% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.17% | 96.47% |
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.
| Acorus calamus |
| PubChem | 163013440 |
| LOTUS | LTS0201320 |
| wikiData | Q105211743 |