Cerasin
precursor
Showing entry for Cerasin
Identification
- PhytoHub ID
- PHUB001885
- Name
- Cerasin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.336
- Monoisotopic Mass
- 330.1103383
- Chemical Formula
- C18H18O6
- IUPAC Name
- (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
- InChI Key
- CWMMCBXYWVPWJL-FNORWQNLSA-N
- InChI Identifier
InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+
- SMILES
COC1=CC(OC)=C(\C=C\C(=O)C2=C(OC)C=C(O)C=C2O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.72e-02 g/l
- LogS (ALOGPS)
- -4.28
- LogP (ALOGPS)
- 3.02
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 85.22
- Refractivity
- 90.22839999999998
- Polarizability
- 34.15282508270362
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.382754120389406
- pKa (strongest acidic)
- 7.197876875754718
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 2'-Hydroxychalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Aryl ketones", "Benzoyl derivatives", "Cinnamic acids and derivatives", "Cinnamylphenols", "Dimethoxybenzenes", "Enones", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Resorcinols", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- ["Chalcones and dihydrochalcones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Cinnamic acid or derivatives", "Cinnamylphenol", "Dimethoxybenzene", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Resorcinol", "Styrene", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Tart cherry | Fruit, Drupes | Publications | Show |
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