Identification

PhytoHub ID
PHUB001367
Name
Genistein 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
446.364
Monoisotopic Mass
446.0849114
Chemical Formula
C21H18O11
IUPAC Name
genistein-7-O-glucuronide
InChI Key
JIVINIISUDEORF-XBPNQXGGNA-N
InChI Identifier
InChI=1/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/s2
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
183.21
Refractivity
103.69469999999997
Polarizability
42.1152628693194
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826778068561
pKa (strongest acidic)
2.7386133342715886
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Genistein Genistein 7-O-glucuronidehumanurinehost metabolismC21H18O11446.0849114 Publications
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