[(3R,8S,9S,10R,12S,13R,14S,17S)-17-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-3-[(2R,4R,5R,6S)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 5ac39b1d-8350-41cf-b36a-c25b201b2cce |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | [(3R,8S,9S,10R,12S,13R,14S,17S)-17-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-3-[(2R,4R,5R,6S)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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(C(CC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC(=O)C)C)O)C)O)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(C(C[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@@H](O6)CO)O[C@H]7C([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)O)OC(=O)C)C)O)C)O)C |
InChI | InChI=1S/C48H74O22/c1-18-11-32(68-42(61)19(18)2)48(6,62)29-10-9-24-23-8-7-21-12-22(13-31(63-20(3)52)46(21,4)25(23)14-30(53)47(24,29)5)64-45-39(60)41(70-44-38(59)36(57)34(55)27(16-50)66-44)40(28(17-51)67-45)69-43-37(58)35(56)33(54)26(15-49)65-43/h7,22-41,43-45,49-51,53-60,62H,8-17H2,1-6H3/t22-,23+,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 | VMPZFTCDAMZTKX-DMQCJNQNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H74O22 |
Molecular Weight | 1003.10 g/mol |
Exact Mass | 1002.46717398 g/mol |
Topological Polar Surface Area (TPSA) | 351.00 Ų |
XlogP | -2.10 |
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 | 99.43% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.51% | 94.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.12% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.34% | 93.04% |
CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.03% | 90.08% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.54% | 92.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.74% | 97.14% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.14% | 94.75% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.04% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 83.84% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.61% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.54% | 94.33% |
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.
Eriolarynx australis |
PubChem | 101625611 |
LOTUS | LTS0043355 |
wikiData | Q105289171 |