precursor

Showing entry for Cerasinone

Identification

PhytoHub ID
PHUB001878
Name
Cerasinone
Systematic Name
Not Available
Synonyms
  • 7-Hydroxy-2',4',5-trimethoxyflavanone
CAS Number
64166-14-9
Average Mass
330.336
Monoisotopic Mass
330.1103383
Chemical Formula
C18H18O6
IUPAC Name
2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
JVUGHKAZGNYYCA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3
SMILES
COC1=CC(OC)=C(C=C1)C1CC(=O)C2=C(OC)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.78e-02 g/l
LogS (ALOGPS)
-3.84
LogP (ALOGPS)
1.60
Hydrogen Acceptors
6
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
74.22000000000001
Refractivity
86.71759999999999
Polarizability
34.33813646575076
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.280543350878845
pKa (strongest acidic)
7.857101795427936
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
Flavonoids
Sub-class
Flavanones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Tart cherryFruit, Drupes PublicationsShow

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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