ContaminantDB: Tejedine

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:39:28 UTC

Update Date

2016-11-09 01:18:26 UTC

Accession Number

CHEM027310

Identification

Common Name

Tejedine

Class

Small Molecule

Description

Tejedine is found in fruits. Tejedine is an alkaloid from Berberis vulgaris ssp. australis (barberry).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Seco-bisbenzyltetrahydroisoquinoline	MeSH
(-)-Tejedine	HMDB
Methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoic acid	Generator
Tejedine	MeSH

Chemical Formula

C₃₈H₄₀N₂O₉

Average Molecular Mass

668.732 g/mol

Monoisotopic Mass

668.273 g/mol

CAS Registry Number

221001-23-6

IUPAC Name

methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

Traditional Name

methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

SMILES

COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1

InChI Identifier

InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3

InChI Key

ZDYMPVYROQQXLO-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
Diphenylether
Isoquinolone
Diaryl ether
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Tetrahydroisoquinoline
Benzoate ester
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Carboxylic acid ester
Tertiary amine
Lactam
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organonitrogen 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	0.0056 g/L	ALOGPS
logP	5.34	ALOGPS
logP	4.71	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.01 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-4147b3e2de6a9978f366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i09-0241319000-366d2a03d4320e9b1fa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy3-0950531000-c7408529a63d43813a08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-42cd657177355cdb26b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0310209000-dd3cb6c49a13c1e1dddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-1921500000-03ac599bcf4d1e174418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0000109000-4f11284e86a98cacd81a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0000109000-1c9f814666380a0b5d22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0mku-0110129000-7b750bc39f1dc8cbb585	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0000029000-51ff71ed2407ad66115c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0573-0000069000-856e9f92d52ce1e54145	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-2200296000-f574c1d8fb32abcfba11	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

HMDB0033035

FooDB ID

FDB011027

Phenol Explorer ID

Not Available

KNApSAcK ID

C00027485

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013526

ChEBI ID

Not Available

PubChem Compound ID

72795147

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.

Tejedine (CHEM027310)

Structure for CHEM027310: Tejedine