[6-[3-(4-Hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate
PubChem CID: 53398699
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| Compound Synonyms | 6'-O-Acetyldaidzin, CHEBI:182656, Isoflavone base + 2O, O-AcetylHex, DB-055521, [3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate, [6-[3-(4-hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Description | Isolated from soybean seeds (Glycine max), potential nutriceutical. 6''-Acetyldaidzin is found in many foods, some of which are soy yogurt, miso, soy milk, and soy bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C23H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMOZJTDOTOZVRT-UHFFFAOYSA-N |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 6-O-Acetyldaidzin, 6''-Acetyldaidzein 7-glucoside, 6''-Acetyldaidzin, 6''-O-Acetyldaidzein 7-O-glucoside, 6''-O-Acetyldaidzin, 6"-O-acetyldaidzin, Daidzein 6''-O-acetate, (3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid |
| Compound Name | [6-[3-(4-Hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.5819856787878797 |
| Inchi | InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O |
| 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