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
Similar Structures

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

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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