Compound Identification
SMILES
CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)OC2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O
InChIKey
InChIKey=XCGSFFUVFURLIX-LVFNCUNGSA-N
Formula
C33H35N5O5
Mass
581.673
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 N-alkylpiperazines Aralkylamines Oxazolidinones Benzene and substituted derivatives Tertiary carboxylic acid amides Pyrrolidines Pyrroles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Orthocarboxylic acid derivatives Lactams Oxacyclic compounds Azacyclic compounds Alkanolamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - Pyrroloquinoline - N-acyl-alpha amino acid or derivatives - 3-alkylindole - Quinoline - Alpha-amino acid or derivatives - Isoindole or derivatives - Indole or derivatives - Indole - Aralkylamine - N-alkylpiperazine - Benzenoid - Piperazine - Oxazolidinone - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Oxazolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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