ContaminantDB: Zapotin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:53:21 UTC

Update Date

2016-11-09 01:17:39 UTC

Accession Number

CHEM023182

Identification

Common Name

Zapotin

Class

Small Molecule

Description

Zapotin is found in pomes. Zapotin is a constituent of the bark of Casimiroa edulis (Mexican apple)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
562'6'-Tetramethoxyflavone	HMDB
2',5,6,6'-Tetramethoxyflavone	HMDB
5,6,2',6'-Tetramethoxyflavone	HMDB

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Mass

342.343 g/mol

Monoisotopic Mass

342.110 g/mol

CAS Registry Number

14813-19-5

IUPAC Name

2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one

Traditional Name

zapotin

SMILES

COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC

InChI Identifier

InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3

InChI Key

PBQMALAAFQMDSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

2p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110091 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.82 m³·mol⁻¹	ChemAxon
Polarizability	35.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-5309000000-039844ece4ee14c18c93	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-5309000000-039844ece4ee14c18c93	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fs-0749000000-9f3c81b682ea2dde76aa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0002-0290000000-fe5a8ef0e8b7f4d5562a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-004i-0019000000-75478a4d1feed28aae68	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0udi-0009000000-ff7bc5b0aba1bfcbfafc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0009000000-4b260820cf92e8e29e1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0009000000-546b219408edb4384050	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-002o-0869000000-031c613fc03945211e16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0gbi-0009000000-085f019680690afeebed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0983000000-ffa493775664aaa74928	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0019000000-f4c316ded895a092ae15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-c4f9f62ab7f7ffbdf565	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-3877af1603925799e27d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-a7970b1be2c3f39929fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-5964000000-e1366ab7c0cfe60659d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-b86ca1dfe7226aad79a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-29d5fa756e23ca5e306e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gi-8895000000-5b35111a0f02c5953154	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-64ce196904b844e80563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-64ce196904b844e80563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-0915000000-40bcbcf78c1d916f8313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-4171543d755835487b3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-c5b5ad63fcfd5ebb022b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-0392000000-fea683836adfb19e8354	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029461

FooDB ID

FDB000582

Phenol Explorer ID

Not Available

KNApSAcK ID

C00003857

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Murillo G, Hirschelman WH, Ito A, Moriarty RM, Kinghorn AD, Pezzuto JM, Mehta RG: Zapotin, a phytochemical present in a Mexican fruit, prevents colon carcinogenesis. Nutr Cancer. 2007;57(1):28-37.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Zapotin (CHEM023182)

Structure for CHEM023182: Zapotin