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
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 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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-0190100000-5026e86462778f1bf8512021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1092600000-3b19d6e84cb3fd3d33922015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-6227eb87833c05a4d5ba2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-3290000000-bbd3bced8babef48bd982015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9141600000-26f693d837da71111b002015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9071000000-87ff915f3f672dd9f8a72015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-8290000000-37355f579429bdeca8972015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-f89528e5904428bcdde12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1090000000-8f2cf39081314acb209e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1190000000-81f27a425ee6c55d24d32021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-f9ac9b74dd03f5f44a652021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0190000000-f0b7e7de5306eb3b80b62021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-7291200000-c51d9991bc2867b40bf02021-09-25View Spectrum

Food Sources

NameGroup
Soy beanSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
6''-O-Acetyldaidzin DaidzeinhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H10O4254.057908802

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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