ContaminantDB: Vindesine sulfate salt

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:58:42 UTC

Update Date

2016-11-09 01:16:10 UTC

Accession Number

CHEM020283

Identification

Common Name

Vindesine sulfate salt

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)	ChEBI
Desacetylvinblastine amide sulfate	ChEBI
Eldesine	ChEBI
Eldisine	ChEBI
Fildesin	ChEBI
Vindesine sulfate salt	ChEBI
3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfuric acid (1:1) (salt)	Generator
3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulphate (1:1) (salt)	Generator
3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulphuric acid (1:1) (salt)	Generator
Desacetylvinblastine amide sulfuric acid	Generator
Desacetylvinblastine amide sulphate	Generator
Desacetylvinblastine amide sulphuric acid	Generator
Vindesine sulfuric acid salt	Generator
Vindesine sulphate salt	Generator
Vindesine sulphuric acid salt	Generator
Vindesine sulfuric acid	Generator
Vindesine sulphate	Generator
Vindesine sulphuric acid	Generator
Vindesine	MeSH
Enison	MeSH
Vindesin	MeSH
Compound 112531	MeSH
Sulfate, vindesine	MeSH
Desacetylvinblastine amide	MeSH
EG labo brand OF vindesine sulfate	MeSH
Lilly brand OF vindesine sulfate	MeSH

Chemical Formula

C₄₃H₅₇N₅O₁₁S

Average Molecular Mass

852.005 g/mol

Monoisotopic Mass

851.378 g/mol

CAS Registry Number

59917-39-4

IUPAC Name

(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboximidic acid; sulfuric acid

Traditional Name

sulfuric acid; vindesine

SMILES

OS(O)(=O)=O.[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(O)[C@]2(O)C(O)=N)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

InChI Identifier

InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1

InChI Key

COFJBSXICYYSKG-FJFFLIEUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vinca alkaloids

Sub Class

Not Available

Direct Parent

Vinca alkaloids

Alternative Parents

Substituents

Vinca alkaloid skeleton
Carbazole
Quinoline-6-carboxamide
3-alkylindole
Indole
Indole or derivatives
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Sulfuric acid
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Cyclic alcohol
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Pyrrolidine
Tertiary alcohol
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
1,2-aminoalcohol
Primary carboxylic acid amide
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid sulfate salt (CHEBI:32295 )

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	0.043 g/L	ALOGPS
logP	3.55	ALOGPS
logP	0.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	13.03	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.26 m³·mol⁻¹	ChemAxon
Polarizability	81.07 Å³	ChemAxon
Number of Rings	9	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-f1442ad539899fea4f10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-f1442ad539899fea4f10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-f1442ad539899fea4f10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-d75128f050968995095b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000000090-d75128f050968995095b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000000090-d75128f050968995095b	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

DBSALT000440

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

32295

PubChem Compound ID

43116

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Vindesine sulfate salt (CHEM020283)

Structure for CHEM020283: Vindesine sulfate salt