Identification

PhytoHub ID
PHUB000238
Name
Coumarin
Systematic Name
Not Available
Synonyms
  • 1,2-Benzopyrone
CAS Number
Not Available
Average Mass
146.145
Monoisotopic Mass
146.036779433
Chemical Formula
C9H6O2
IUPAC Name
2H-chromen-2-one
InChI Key
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES
O=C1OC2=CC=CC=C2C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.00e+00 g/l
LogS (ALOGPS)
-2.16
LogP (ALOGPS)
1.72
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
26.3
Refractivity
41.54860000000001
Polarizability
14.362215597078222
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.940141845991088
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
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
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Phenylpropanoids", "a coumarin", "coumarins"]
Substituent Names
["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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