2,3-Dihydrobiochanin A
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
Structure for 2,3-Dihydrobiochanin A
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
External Links
- ChEBI
- 15712
- PubChem
- 439784
- Chemistry Dashboard
- DTXSID00331442
- MetaboLights
- MTBLC15712
- Phenol-Explorer
- 860
- FooDB (Compounds)
- FDB029973
Precursor Taxonomy
| 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 | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Biochanin A | 2,3-Dihydrobiochanin A | human | urine | host metabolism | C16H14O5 | 286.084123551 | Publications |