Compound Identification
SMILES
CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3.CO[C@@H]1[C@H](O)C2=COC3=C2[C@](C)([C@@H]1O)C1=C(C2=C(C=C1)C(=O)CC2)C3=O.CO[C@H]1[C@@H](O)[C@@]2(C)C3=C(OC=C3C1=O)C(=O)C1=C2C=CC2=C1CCC2=O
InChIKey
InChIKey=NAYIQMKDQXLRSU-ZTKKMWIVSA-N
Formula
C53H48N2O16S2
Mass
1033.09
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
-
Class
Diazinanes
-
Subclass
Piperazines
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Level 5
Dioxopiperazines
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Level 6
2,5-dioxopiperazines
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Level 7
Thiodioxopiperazines
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Level 8
Epipolythiodioxopiperazines
- Level 9 Gliotoxins
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Level 8
Epipolythiodioxopiperazines
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Level 7
Thiodioxopiperazines
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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
Phenanthrenes and derivatives Naphthofurans Indanones Alpha amino acids and derivatives Naphthalenes Indoles and derivatives Aryl alkyl ketones N-methylpiperazines Dithiazinanes Pyrrolidines Furans Heteroaromatic compounds Tertiary carboxylic acid amides Secondary alcohols Lactams Organic disulfides Tertiary amines Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Primary alcohols Organic oxides
Molecular Framework
Not available
Substituents
Gliotoxin-skeleton - Phenanthrene - Naphthofuran - Indanone - Alpha-amino acid or derivatives - Naphthalene - Indane - Indole or derivatives - Aryl alkyl ketone - Aryl ketone - N-alkylpiperazine - N-methylpiperazine - Dithiazinane - Benzenoid - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Organic disulfide - Lactam - Ketone - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Amine - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic 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