2-[1-hydroxy-1-[14-hydroxy-10,13-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Internal ID | ac328443-c623-4d4f-88a1-ed00b1cbd584 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | 2-[1-hydroxy-1-[14-hydroxy-10,13-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)CC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)CO |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)CC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)CO |
InChI | InChI=1S/C34H50O12/c1-16-11-25(46-29(41)19(16)14-35)33(4,42)23-8-10-34(43)21-6-5-17-12-18(44-30-28(40)27(39)26(38)22(15-36)45-30)13-24(37)32(17,3)20(21)7-9-31(23,34)2/h5,18,20-23,25-28,30,35-36,38-40,42-43H,6-15H2,1-4H3 |
InChI Key | QMXYKJHMLYEGKG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H50O12 |
Molecular Weight | 650.80 g/mol |
Exact Mass | 650.33022703 g/mol |
Topological Polar Surface Area (TPSA) | 203.00 Ų |
XlogP | 0.00 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.59% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.24% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.64% | 90.08% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.73% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.93% | 93.04% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.42% | 93.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.55% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.65% | 92.97% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.20% | 92.62% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.08% | 96.21% |
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.
Physalis peruviana |
PubChem | 85193406 |
LOTUS | LTS0123390 |
wikiData | Q105224239 |