metabolite

Showing entry for 2,3-Dihydrobiochanin A

Identification

PhytoHub ID
PHUB001361
Name
2,3-Dihydrobiochanin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
286.283
Monoisotopic Mass
286.084123551
Chemical Formula
C16H14O5
IUPAC Name
dihydrobiochanin A
InChI Key
XPZQBSCTDLGDBP-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3
SMILES
COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O)=C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.91e-02 g/l
LogS (ALOGPS)
-3.46
LogP (ALOGPS)
2.92
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
76.15880000000001
Polarizability
28.63218148075554
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.567069058524732
pKa (strongest acidic)
7.8509311825442545
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Biochanin APolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Biochanin A 2,3-Dihydrobiochanin Ahumanurinehost metabolismNot AvailableNot AvailableC16H14O5286.084123551 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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