Identification

PhytoHub ID
PHUB000245
Name
Scoparone
Systematic Name
Not Available
Synonyms
  • Dimethoxycoumarin
  • Dimethylesculetin
CAS Number
Not Available
Average Mass
206.197
Monoisotopic Mass
206.057908802
Chemical Formula
C11H10O4
IUPAC Name
6,7-dimethoxy-2H-chromen-2-one
InChI Key
GUAFOGOEJLSQBT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
SMILES
COC1=C(OC)C=C2C=CC(=O)OC2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.06e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.80
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
44.760000000000005
Refractivity
54.475000000000016
Polarizability
20.378001083474274
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.592532948517137
pKa (strongest acidic)
Not Available
Number of Rings
2
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
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["coumarins"]
Substituent Names
["1-benzopyran", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP002070MassBankEI-B Spectrum - -, [M]+*View Spectra
JP003532MassBankEI-B Spectrum - -, [M]+*View Spectra
TY000087MassBankLC-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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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