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

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

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

Inter-Individual Variations Metabolism

No inter-individual variations available

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