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-oxochromen-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 Precursor
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available