Compound Identification
SMILES
CCC(C)[C@H]1NC(=O)CNC(=O)C2CC3=C(NC4=C3C=CC(O)=C4)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@H](C)[C@@H](O)COC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)C(O)=O)C(=O)N2
InChIKey
InChIKey=KBAMLZPBGVZHLF-OKWONAHZSA-N
Formula
C57H85N13O25S3
Mass
1448.55
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic acids and derivatives
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Class
Carboxylic acids and derivatives
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Subclass
Amino acids, peptides, and analogues
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Level 5
Peptides
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Level 6
Cyclic peptides
- Level 7 Amatoxins
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Level 6
Cyclic peptides
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Level 5
Peptides
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Subclass
Amino acids, peptides, and analogues
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Class
Carboxylic acids and derivatives
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Superclass
Organic acids and derivatives
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Peptides - Cyclic peptides
Direct Parent
Amatoxins
Alternative Parents
Oligopeptides Glutamine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Cysteine and derivatives 3-alkylindoles Hydroxyindoles 1-hydroxy-2-unsubstituted benzenoids Carbonic acid diesters Monosaccharides N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Pyrroles Pyrrolidines Primary carboxylic acid amides Amino acids Dialkyldisulfides Secondary carboxylic acid amides Secondary alcohols Lactams Sulfoxides Polyols Dialkylamines Sulfenyl compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Sulfinyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Amatoxin skeleton - Alpha-oligopeptide - Glutamine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Cysteine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Hydroxyindole - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-acyl-amine - Fatty acyl - Benzenoid - Monosaccharide - Carbonic acid diester - Fatty amide - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Secondary alcohol - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Sulfoxide - Lactam - Amino acid or derivatives - Amino acid - Dialkyldisulfide - Carbonic acid derivative - Organic disulfide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Sulfinyl compound - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Polyol - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Amine - Alcohol - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as amatoxins. These are cyclic peptides containing eight amino acid residues arranged in a macrobicyclic motif.
External Descriptors
Not available