Compound Identification
SMILES
N[C@@H](CS)C(O)=O.CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey
InChIKey=SPCVCNJNPCFLJM-KCZBXKJOSA-N
Formula
C16H21N3O6S3
Mass
447.54
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
-
Level 8
Epipolythiodioxopiperazines
- Level 9 Gliotoxins
-
Level 8
Epipolythiodioxopiperazines
-
Level 7
Thiodioxopiperazines
-
Level 6
2,5-dioxopiperazines
-
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
Cysteine and derivatives L-alpha-amino acids Indoles and derivatives N-methylpiperazines Dithiazinanes Tertiary carboxylic acid amides Pyrrolidines Tertiary amines Secondary alcohols Amino acids Organic disulfides Lactams Alkylthiols Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Primary alcohols
Molecular Framework
Not available
Substituents
Gliotoxin-skeleton - Cysteine or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Indole or derivatives - N-methylpiperazine - N-alkylpiperazine - Dithiazinane - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid - Organic disulfide - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Lactam - Carboxamide group - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Primary alcohol - Primary amine - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Primary aliphatic amine - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organooxygen compound - 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