O-Desmethylangolensin
Showing entry for O-Desmethylangolensin
Identification
- PhytoHub ID
- PHUB001777
- Name
- O-Desmethylangolensin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 258.273
- Monoisotopic Mass
- 258.089208931
- Chemical Formula
- C15H14O4
- IUPAC Name
- 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
- InChI Key
- JDJPNKPFDDUBFV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3
- SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1
- Structure
Structure for O-Desmethylangolensin
Calculated Properties
- Solubility (ALOGPS)
- 8.39e-02 g/l
- LogS (ALOGPS)
- -3.49
- LogP (ALOGPS)
- 2.98
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 77.76
- Refractivity
- 71.69990000000001
- Polarizability
- 26.376559364739467
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.912202076859794
- pKa (strongest acidic)
- 7.832217860074098
- Number of Rings
- 2
- 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
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Isoflavones (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Daidzein | Red clover | Pulses and beans | Publications | Show | |
| Daidzein | Soy bean | Soy and soy products | Show | ||
| Daidzein | Soy milk | Soy and soy products | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Daidzein | O-Desmethylangolensin | human | plasma, urine | gut microbiota metabolite | 12h-24h | 50-200 nmol/L | Not Available | C15H14O4 | 258.089208931 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Daidzein | O-Desmethylangolensin | Microbiota | Effect, clusters | Publications |