[(1S,3R,8S,9S,10R,13R,14S,17S)-1-acetyloxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Internal ID | fb0a8468-256e-4c29-b1e7-45cb69f8d812 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | [(1S,3R,8S,9S,10R,13R,14S,17S)-1-acetyloxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC(C4(C5CCC6(C(C5CC=C4C3)CCC6C(C)(C7CC(=C(C(=O)O7)C)C)O)COC(=O)C)C)OC(=O)C)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3C[C@@H]([C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@](C)([C@H]7CC(=C(C(=O)O7)C)C)O)COC(=O)C)C)OC(=O)C)CO)O)O)O |
InChI | InChI=1S/C44H66O17/c1-19-14-32(60-39(53)20(19)2)43(7,54)30-11-10-28-26-9-8-24-15-25(16-31(57-23(5)47)42(24,6)27(26)12-13-44(28,30)18-55-22(4)46)58-41-37(52)35(50)38(29(17-45)59-41)61-40-36(51)34(49)33(48)21(3)56-40/h8,21,25-38,40-41,45,48-52,54H,9-18H2,1-7H3/t21-,25+,26+,27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,40-,41+,42-,43+,44+/m0/s1 |
InChI Key | YIXRZPXHCVYUFJ-WSQMLFRASA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H66O17 |
Molecular Weight | 867.00 g/mol |
Exact Mass | 866.43000063 g/mol |
Topological Polar Surface Area (TPSA) | 257.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.20% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.40% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.18% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 93.18% | 91.65% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.54% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.47% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.07% | 93.04% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.84% | 95.89% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.62% | 90.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.04% | 94.73% |
CHEMBL5028 | O14672 | ADAM10 | 86.68% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.59% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.34% | 92.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.75% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.25% | 92.94% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.37% | 97.53% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.33% | 97.33% |
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.
Dunalia brachyacantha |
PubChem | 163046344 |
LOTUS | LTS0183396 |
wikiData | Q105349107 |