Identification

PhytoHub ID
PHUB001355
Name
Daidzein 7-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.3
Monoisotopic Mass
334.014723836
Chemical Formula
C15H10O7S
IUPAC Name
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid
InChI Key
AUXMRGLXSPIQNV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.69e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
0.65
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
110.13
Refractivity
79.69379999999998
Polarizability
31.172465659559283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.339974332588979
pKa (strongest acidic)
-2.5134485880842328
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflav-2-enes
Direct Parent Name
Isoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Arylsulfates", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Daidzein Daidzein 7-O-sulfatehumanplasma, urinehost metabolismC15H10O7S334.014723836 Publications
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