Compound Identification
SMILES
CC(C)[C@]1(NC(=O)[C@@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O
InChIKey
InChIKey=HEFIYUQVAZFDEE-WSPXPQNKSA-N
Formula
C35H39N5O5
Mass
609.727
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Alkaloids and derivatives
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Class
Ergoline and derivatives
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Subclass
Lysergic acids and derivatives
- Level 5 Ergopeptines
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Subclass
Lysergic acids and derivatives
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Class
Ergoline and derivatives
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Superclass
Alkaloids and derivatives
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Ergoline and derivatives
Subclass
Lysergic acids and derivatives
Intermediate Tree Nodes
Ergopeptines
Direct Parent
Ergotamines, dihydroergotamines, and derivatives
Alternative Parents
Hybrid peptides Dipeptides Lysergamides Indoloquinolines Benzoquinolines Quinoline-3-carboxamides Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Isoindoles and derivatives Aralkylamines N-alkylpiperazines Oxazolidinones Benzene and substituted derivatives Pyrrolidines Pyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Orthocarboxylic acid derivatives Trialkylamines Lactams Alkanolamines Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Quinoline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Oxazolidinone - Piperazine - Pyrrole - Pyrrolidine - Heteroaromatic compound - Oxazolidine - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Carboxylic acid derivative - Organoheterocyclic compound - Alkanolamine - Oxacycle - Azacycle - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.
External Descriptors
Not available