[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Internal ID | a840a9c4-1d82-4542-917a-f1348ceb5f40 |
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,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C)C)C)O)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C)C)C)O)C |
InChI | InChI=1S/C48H74O21/c1-19-13-32(67-42(60)20(19)2)48(6,61)30-10-9-25-24-8-7-22-14-23(15-31(62-21(3)52)47(22,5)26(24)11-12-46(25,30)4)63-45-41(69-44-39(59)37(57)34(54)28(17-50)65-44)40(35(55)29(18-51)66-45)68-43-38(58)36(56)33(53)27(16-49)64-43/h7,23-41,43-45,49-51,53-59,61H,8-18H2,1-6H3/t23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-,40+,41-,43+,44+,45-,46+,47+,48-/m1/s1 |
InChI Key | VDVPFUBSIQZGHJ-QVLYIZNMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H74O21 |
Molecular Weight | 987.10 g/mol |
Exact Mass | 986.47225936 g/mol |
Topological Polar Surface Area (TPSA) | 331.00 Ų |
XlogP | -0.20 |
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 | 98.52% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.22% | 89.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.90% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.42% | 94.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.34% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.17% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.35% | 92.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.86% | 93.56% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.84% | 90.08% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.66% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.39% | 93.04% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.86% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
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.
Eriolarynx australis |
PubChem | 162939576 |
LOTUS | LTS0082483 |
wikiData | Q105284400 |