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
Similar Structures

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

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0219000000-ebf185e3039b3702832c2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02al-0924000000-a79ba39ae9c7a357e4102019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sa-3911000000-b90edc5b07f5e894762b2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0309000000-ea5be794a3b0bc54851c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0924000000-04d6a442155ca9407e9c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-4970000000-5cf74542fb026caa596b2019-02-23View Spectrum

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

Back