Bergaptol
precursor
Showing entry for Bergaptol
Identification
- PhytoHub ID
- PHUB000259
- Name
- Bergaptol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.165
- Monoisotopic Mass
- 202.026608673
- Chemical Formula
- C11H6O4
- IUPAC Name
- 4-hydroxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- GIJHDGJRTUSBJR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
- SMILES
OC1=C2C=CC(=O)OC2=CC2=C1C=CO2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.88e-01 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- 1.86
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 59.67000000000001
- Refractivity
- 52.3706
- Polarizability
- 18.937868720778823
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.831453889281308
- pKa (strongest acidic)
- 6.449423197444384
- 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
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- 5-hydroxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-4-unsubstituted benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["5-hydroxyfurocoumarin", "Furanocoumarins", "a coumarin", "psoralens"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-4-unsubstituted benzenoid", "5-hydroxypsoralen", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Grapefruit | Fruit, Citrus | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available