[3,4,5-Trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 22288010
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| Compound Synonyms | [3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, Genistin 6''-O-acetate, CHEBI:142249, DB-055779, [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[5-Hydroxy-3-(4-Hydroxyphenyl)-4-Oxo-Chromen-7-Yl]Oxy-Tetrahydropyran-2-Yl]Methyl Acetate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from seeds of soybean (Glycine max). Therefore, it is present in soy foods suc as miso, soy yogurt, soy milk, and soy bean. 6''-O-Acetylgenistin is a potential nutriceutical (having medicinal benefit). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Xlogp | 0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXWGBJJLEDQBKS-UHFFFAOYSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.103 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 1.995 |
| Synonyms | 6-o-acetylgenistin, 6'-O-Acetylgenistin, 6''-O-Acetylgenistin, 6"-O-Acetylgenistin, Genistin 6''-O-acetate, 6"-O-acetylgenistin, 6-O-Acetylgenistin, (3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid |
| Substituent Name | Isoflavonoid-7-o-glycoside, Isoflavonoid o-glycoside, Hydroxyisoflavonoid, Isoflavone, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Acetate salt, Vinylogous acid, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | [3,4,5-Trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.7903268941176482 |
| Inchi | InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all