6''-O-Acetylgenistin
precursor
Showing entry for 6''-O-Acetylgenistin
Identification
- PhytoHub ID
- PHUB000215
- Name
- 6''-O-Acetylgenistin
- Systematic Name
- Not Available
- Synonyms
- 6''-O-Acetyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside
- 6''-O-Acetylgenistein 7-O-glucoside
- Acetylgenistin
- CAS Number
- Not Available
- Average Mass
- 474.418
- Monoisotopic Mass
- 474.116211528
- Chemical Formula
- C23H22O11
- IUPAC Name
- (3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
- InChI Key
- DXWGBJJLEDQBKS-UHFFFAOYSA-N
- InChI Identifier
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)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O
- Structure
Structure for 6''-O-Acetylgenistin
Calculated Properties
- Solubility (ALOGPS)
- 4.79e-01 g/l
- LogS (ALOGPS)
- -3.00
- LogP (ALOGPS)
- 1.25
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 172.20999999999998
- Refractivity
- 112.97880000000002
- Polarizability
- 46.19443874508199
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491028149510094
- pKa (strongest acidic)
- 7.272996089201232
- 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", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "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", "Vinylogous acid"]
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-Acetylgenistin | Genistein | human | Not Available | Not Available | Not Available | Not Available | Not Available | C15H10O5 | 270.052823422 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|