PhytoHub: Showing entry for Formononetin 7-O-glucuronide

Formononetin 7-O-glucuronide

Identification

PhytoHub ID

PHUB001362

Name

Formononetin 7-O-glucuronide

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

460.435

Monoisotopic Mass

460.136946973

Chemical Formula

C₂₃H₂₄O₁₀

IUPAC Name

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}cyclohexane-1-carboxylic acid

InChI Key

UVZMCLOUNSXDMB-DKQOYVOWNA-N

InChI Identifier

InChI=1/C23H24O10/c1-31-11-4-2-10(3-5-11)14-9-32-16-7-12(6-15(24)18(16)19(14)25)33-17-8-13(23(29)30)20(26)22(28)21(17)27/h2-7,13-14,17,20-22,24,26-28H,8-9H2,1H3,(H,29,30)/t13-,14?,17+,20+,21-,22-/s2

SMILES

COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O[[email protected]@H]3C[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]3O)C(O)=O)=C2)C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 5
Polar Surface Area: 162.98000000000002
Refractivity: 111.82569999999996
Polarizability: 45.01095640515942
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.4047079318449254
pKa (strongest acidic): 3.28834949405412
Number of Rings: 4
Rule of Five: Yes
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
Formononetin	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
	Formononetin		Formononetin 7-O-glucuronide	human	urine	host metabolism	Not Available	Not Available		C₂₃H₂₄O₁₀	460.136946973		Publications

Inter-Individual Variations Metabolism

No inter-individual variations available