5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
PubChem CID: 122391240
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| Compound Synonyms | tricin 7-(6-malonylglucoside), CHEBI:131768, tricin 7-O-(6''-O-malonyl)-beta-D-glucoside, 7-O-[(6''-O-malonyl)-beta-D-glucosyl]tricin, tricin 7-O-(6''-O-malonyl)-beta-D-glucopyranoside, 7-O-[(6''-O-malonyl)-beta-D-glucopyranosyl]tricin, 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C26H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAJUQFNDHKZYAG-ABNLYDASSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 578.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.885250287804881 |
| Inchi | InChI=1S/C26H26O15/c1-36-16-3-10(4-17(37-2)22(16)32)14-7-13(28)21-12(27)5-11(6-15(21)40-14)39-26-25(35)24(34)23(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,23-27,32-35H,8-9H2,1-2H3,(H,29,30)/t18-,23-,24+,25-,26-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients