PhytoHub: Showing entry for Biochanin A-7-O-glucuronide

Biochanin A-7-O-glucuronide

Identification

PhytoHub ID

PHUB001359

Name

Biochanin A-7-O-glucuronide

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

460.391

Monoisotopic Mass

460.100561464

Chemical Formula

C₂₂H₂₀O₁₁

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

InChI Key

KXYGEGYBMOCKNJ-SXFAUFNYSA-N

InChI Identifier

InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

SMILES

[H][[email protected]@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 11
Hydrogen Donors: 5
Rotatable Bond Count: 5
Polar Surface Area: 172.20999999999995
Refractivity: 108.17699999999998
Polarizability: 44.34773022191551
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.686826778068561
pKa (strongest acidic): 2.7386132527602247
Number of Rings: 4
Rule of Five: No
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: Polyphenols
Class: Flavonoids
Sub-class: Isoflavones

Taxonomy of its Precursor(s)

Precursor	Family	Class	Sub-class
Biochanin A	Polyphenols	Flavonoids	Isoflavones	Show Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

	Precursor		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Biochanin A		Biochanin A-7-O-glucuronide	human	Not Available	host metabolism	Not Available	Not Available		C₂₂H₂₀O₁₁	460.100561464

Inter-Individual Variations Metabolism

No inter-individual variations available