precursor

Showing entry for Herniarin

Identification

PhytoHub ID
PHUB000257
Name
Herniarin
Systematic Name
Not Available
Synonyms
  • 7-Methoxy-2H-chromen-2-one
CAS Number
Not Available
Average Mass
176.171
Monoisotopic Mass
176.047344118
Chemical Formula
C10H8O3
IUPAC Name
7-methoxy-2H-chromen-2-one
InChI Key
LIIALPBMIOVAHH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.99e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
1.88
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
35.53
Refractivity
48.01180000000001
Polarizability
17.42684270138301
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.830651313921493
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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", "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
JP001134MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004097MassBankEI-B Spectrum - -, [M]+*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 Metabolism

No data on inter-individual variations available

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