Isoflavone base + 2O, O-MalonylHex
PubChem CID: 14500869
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| Compound Synonyms | 6''-O-MALONYLDAIDZIN, Isoflavone base + 2O, O-MalonylHex, 3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, SCHEMBL20661593, PD165368, 7,4'-Dihydroxyisoflavone 7-O-(6''-malonylglucoside) |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Description | Present in soy foods, potential nutriceutical. 6''-Malonyldaidzin is found in many foods, some of which are soy milk, soy sauce, soy bean, and soy yogurt. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C24H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTXMHWSVSZKYBT-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 6''-Malonyldaidzin, 6''-O-Malonyldaidzin, 7,4'-Dihydroxyisoflavone 7-O-(6''-malonylglucoside), Daidzin 6''-O-malonate, Malonyldaidzin, 3-oxo-3-[(3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate |
| Substituent Name | Isoflavonoid-7-o-glycoside, Isoflavonoid o-glycoside, Isoflavone, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, 1,3-dicarbonyl compound, Pyran, Oxane, Monosaccharide, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isoflavone base + 2O, O-MalonylHex |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 502.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.49764248888889 |
| Inchi | InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Angular furanocoumarins |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all