Compound Identification
SMILES
NC(CCCC(O)=O)C(O)=O.CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey
InChIKey=JLNZCWFIEKYAOX-NNYAVFDSSA-N
Formula
C19H25N3O8S2
Mass
487.54
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
-
Class
Diazinanes
-
Subclass
Piperazines
-
Level 5
Dioxopiperazines
-
Level 6
2,5-dioxopiperazines
-
Level 7
Thiodioxopiperazines
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Level 8
Epipolythiodioxopiperazines
- Level 9 Gliotoxins
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Level 8
Epipolythiodioxopiperazines
-
Level 7
Thiodioxopiperazines
-
Level 6
2,5-dioxopiperazines
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Level 5
Dioxopiperazines
-
Subclass
Piperazines
-
Class
Diazinanes
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Dioxopiperazines - 2,5-dioxopiperazines - Thiodioxopiperazines - Epipolythiodioxopiperazines
Direct Parent
Gliotoxins
Alternative Parents
Alpha amino acids Indoles and derivatives Medium-chain fatty acids Amino fatty acids N-methylpiperazines Dicarboxylic acids and derivatives Dithiazinanes Pyrrolidines Tertiary carboxylic acid amides Lactams Secondary alcohols Amino acids Tertiary amines Organic disulfides Carboxylic acids Primary alcohols Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Not available
Substituents
Gliotoxin-skeleton - Alpha-amino acid - Alpha-amino acid or derivatives - Indole or derivatives - Medium-chain fatty acid - N-methylpiperazine - N-alkylpiperazine - Amino fatty acid - Fatty acid - Dicarboxylic acid or derivatives - Dithiazinane - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Lactam - Organic disulfide - Amino acid - Tertiary amine - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Primary alcohol - Primary amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as gliotoxins. These are polycyclic compounds containing the gliotoxin skeleton, which is structurally characterized by a epipolythiodioxopiperazine moiety fused to the pyrrolidine ring of an indol-7-ol derivative.
External Descriptors
Not available