Coagulin R 3-glucoside
Internal ID | 902b370a-2ef4-48f2-a5ef-6dce3552bd95 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | 16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O2)O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O2)O)C)C |
InChI | InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3 |
InChI Key | BVSRDECOTMKNFS-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C34H48O11 |
Molecular Weight | 632.70 g/mol |
Exact Mass | 632.31966234 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | 0.60 |
CHEBI:176259 |
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one |
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 | 96.55% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.86% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.98% | 94.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.71% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.27% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.71% | 95.93% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.55% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.23% | 90.08% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.44% | 93.04% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.25% | 92.50% |
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 | 73208739 |
LOTUS | LTS0186817 |
wikiData | Q104946837 |