ContaminantDB: Papaveraldine

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:38:52 UTC

Update Date

2016-11-09 01:17:52 UTC

Accession Number

CHEM024347

Identification

Common Name

Papaveraldine

Class

Small Molecule

Description

Papaveraldine is found in opium poppy. Papaveraldine is isolated from Papaver somniferum preparations (opium

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone	HMDB
6, 7-Dimethoxy-1-veratroylisoquinoline	HMDB
6,7-Dimethoxy-1-(3,4-dimethoxybenzoyl)isoquinoline	HMDB
6,7-Dimethoxy-1-veratroylisoquinoline	HMDB
Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl	HMDB
Papaveraldin	HMDB
Xanthaline	HMDB
Xanthaline?	HMDB
Papaveraldine	MeSH

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Mass

353.369 g/mol

Monoisotopic Mass

353.126 g/mol

CAS Registry Number

522-57-6

IUPAC Name

1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

Traditional Name

1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

SMILES

COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12

InChI Identifier

InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

InChI Key

QJTBIAMBPGGIGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Aryl-phenylketone
O-dimethoxybenzene
Dimethoxybenzene
Pyridine carboxylic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Ketone
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.042 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.96	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0927000000-477214fdadbb16a63e1b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-cce02cc7e41811e29193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0109000000-86dceac1990a245949dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-2797000000-ca8caabfcf5d9406e78c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-d4d7e62890b08abac65c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0049000000-988e35af022acc0c5693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu3-1192000000-0808d2e5b3194134a561	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0039000000-d69d5be9e2090e219efa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0139000000-308e449ad04b533e9053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-2495000000-01dfa6fd47658b0b3be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-f71db31d05be47dcf661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0759000000-477b72f4aa3ac64716cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fur-0391000000-93f8a689824d64755621	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

HMDB0030322

FooDB ID

FDB002164

Phenol Explorer ID

Not Available

KNApSAcK ID

C00037598

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

87524

ChEBI ID

444431

PubChem Compound ID

96932

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

Papaveraldine (CHEM024347)

Structure for CHEM024347: Papaveraldine