Baicalein
precursor
Showing entry for Baicalein
Identification
- PhytoHub ID
- PHUB000868
- Name
- Baicalein
- Systematic Name
- Not Available
- Synonyms
- 5,6,7-Trihydroxyflavone
- CAS Number
- Not Available
- Average Mass
- 270.24
- Monoisotopic Mass
- 270.052823422
- Chemical Formula
- C15H10O5
- IUPAC Name
- 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
- InChI Key
- FXNFHKRTJBSTCS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
- SMILES
OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
- Structure
Structure for Baicalein
Calculated Properties
- Solubility (ALOGPS)
- 1.53e-01 g/l
- LogS (ALOGPS)
- -3.25
- LogP (ALOGPS)
- 3.19
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 72.91390000000001
- Polarizability
- 26.673118176229167
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.3675431356589005
- pKa (strongest acidic)
- 6.755033160681343
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavones
- Direct Parent Name
- Flavones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "a flavone", "flavones", "trihydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| TY000024 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
Food Sources
No food source information available
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Baicalein | Baicalein | human | plasma, urine | unchanged | 3h-5h | >20µmol/L | <1% | C15H10O5 | 270.052823422 | Publications | |||
| Baicalein | Baicalein-7-O-sulfate | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C15H10O8S | 350.009638456 | Publications | |||
| Baicalein | Baicalein-6-O-glucuronide-7-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|