Angolensin
Showing entry for Angolensin
Identification
- PhytoHub ID
- PHUB001778
- Name
- Angolensin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 272.3
- Monoisotopic Mass
- 272.104858995
- Chemical Formula
- C16H16O4
- IUPAC Name
- 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
- InChI Key
- CCOJFDRSZSSKOG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3
- SMILES
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1
- Structure
Structure for Angolensin
Calculated Properties
- Solubility (ALOGPS)
- 3.54e-02 g/l
- LogS (ALOGPS)
- -3.89
- LogP (ALOGPS)
- 3.49
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 66.76
- Refractivity
- 76.1822
- Polarizability
- 28.116136495034958
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.824206145052337
- pKa (strongest acidic)
- 7.841766529269605
- 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
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Angolensin | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
| Formononetin | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (108.022,0.176);(109.03,0.072);(135.009,1.0);(137.021,0.014);(238.064,0.022);(241.052,0.022);(253.087,0.012);(256.074,0.015);(271.099,0.553) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (119.047,0.016);(135.08,0.266);(137.06,0.095);(163.075,1.0);(165.054,0.384);(227.108,0.039);(255.103,0.058);(273.112,0.324) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (105.068,0.132);(115.054,0.015);(119.046,0.13);(120.056,0.024);(133.063,0.02);(135.079,1.0);(137.057,0.327);(147.039,0.051);(161.055,0.015);(163.073,0.746);(165.048,0.188);(194.985,0.016);(227.105,0.147);(240.073,0.03);(255.107,0.012) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (108.022,1.0);(135.007,0.055);(136.016,0.224);(148.016,0.023);(169.066,0.013);(209.056,0.013);(237.057,0.03);(241.051,0.015) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (102.702,0.011);(103.054,0.363);(105.022,0.011);(105.069,1.0);(107.05,0.031);(107.083,0.035);(109.064,0.096);(118.044,0.039);(119.048,0.216);(120.056,0.174);(121.063,0.102);(130.038,0.018);(131.045,0.01);(133.064,0.037);(135.081,0.651);(136.951,0.012);(137.06,0.323);(147.043,0.032);(147.982,0.017);(152.058,0.011);(161.05,0.01);(163.074,0.035);(165.068,0.038);(168.104,0.017);(169.063,0.055);(177.068,0.018);(181.065,0.016);(183.081,0.017);(197.055,0.02);(212.082,0.012);(222.063,0.013);(223.082,0.011);(225.062,0.062) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Formononetin | Chickpea | Pulses and beans | Show | ||
| Formononetin | Red clover | Pulses and beans | Publications | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Angolensin | Angolensin | human | plasma | unchanged | 12h-24h | 50-200 nmol/L | Not Available | C16H16O4 | 272.104858995 | Publications | |||
| Formononetin | Angolensin | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C16H16O4 | 272.104858995 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|