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 Precursor

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

NameGroup
GrapefruitFruit, CitrusShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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