ContaminantDB: (+)-Erysotrine

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:36:27 UTC

Update Date

2016-11-09 01:17:51 UTC

Accession Number

CHEM024281

Identification

Common Name

(+)-Erysotrine

Class

Small Molecule

Description

(+)-Erysotrine is found in green vegetables. (+)-Erysotrine is an alkaloid from a wide range of Erythrina species including Erythrina abyssinica, Erythrina arborescens, Erythrina atitlanensis, Erythrina blakei, Erythrina caffra, Erythrina coralloides, Erythrina crista-galli, Erythrina flabelliformis, Erythrina folkersii, Erythrina fusca (gallito), Erythrina goldmanii, Erythrina guatemalensis, Erythrina herbacea, Erythrina lithosperma, Erythrina livingstoniana, Erythrina macrophylla, Erythrina mulungu, Erythrina oliviae, Erythrina poeppigiana, Erythrina senegalensis, Erythrina steyermarkii, Erythrina suberosa, Erythrina tajumulcensis, Erythrina variegata and Erythrina zeher

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₃

Average Molecular Mass

313.391 g/mol

Monoisotopic Mass

313.168 g/mol

CAS Registry Number

27740-43-8

IUPAC Name

(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene

Traditional Name

erysotrine

SMILES

CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31

InChI Identifier

InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

InChI Key

WXVSPYOOFCCEII-KXBFYZLASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Pyrroline
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:4838 )
Isoquinoline alkaloids (C09423 )

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	0.39 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.44 m³·mol⁻¹	ChemAxon
Polarizability	34.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0190000000-b5cb3c00dddc2b2bd6cb	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	splash10-03di-0039000000-f4c6d3e6a6b42fb21037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0096000000-3d4598c60e33be4e06ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uml-0290000000-3232db90b0af0672dcb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-bfffd51bb34610a61211	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0096000000-006957529beb7fcd4396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0090000000-60470751724611028c7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-879645690cd5fc806db2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0089000000-f2b613ecbf7d1398a8f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kal-0190000000-7ba1d1b4487c1015c2d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-19200665d806a98057c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0039000000-a3e8f0c32be6d8526a81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-0090000000-f9cca7e938a5a73dbf40	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

HMDB0030259

FooDB ID

FDB002083

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001851 C00027353

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

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.

(+)-Erysotrine (CHEM024281)

Structure for CHEM024281: (+)-Erysotrine