6''-O-Acetyldaidzin
precursor
Showing entry for 6''-O-Acetyldaidzin
Identification
- PhytoHub ID
- PHUB000214
- Name
- 6''-O-Acetyldaidzin
- Systematic Name
- Not Available
- Synonyms
- 6''-O-acetyl-7,4'-dihydroxyisoflavone 7-O-glucoside
- 6''-O-Acetyldaidzein 7-O-glucoside
- Acetyldaidzin
- CAS Number
- Not Available
- Average Mass
- 458.419
- Monoisotopic Mass
- 458.121296908
- Chemical Formula
- C23H22O10
- IUPAC Name
- (3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
- InChI Key
- ZMOZJTDOTOZVRT-UHFFFAOYSA-N
- InChI Identifier
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)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.50e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- 1.43
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 151.98000000000002
- Refractivity
- 110.99790000000003
- Polarizability
- 45.358917629027246
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6491028148858082
- pKa (strongest acidic)
- 8.962958691399564
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Isoflavonoid O-glycosides
- Direct Parent Name
- Isoflavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6''-O-Acetyldaidzin | Daidzein | human | Not Available | Not Available | Not Available | Not Available | Not Available | C15H10O4 | 254.057908802 |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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