Compound Identification
SMILES
OC(C(O)C(O)=O)C(O)=O.CN1C[C@@H](CC2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O
InChIKey
InChIKey=QCBGTQHGJQLHSY-WVVAGBSPSA-N
Formula
C37H43N5O11
Mass
733.775
Taxonomic Classification
Taxonomy Tree
-
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
-
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 N-acyl-alpha amino acids and derivatives Quinoline-3-carboxamides Pyrroloquinolines 3-alkylindoles Isoindoles and derivatives Piperidinecarboxamides Sugar acids and derivatives Short-chain hydroxy acids and derivatives Aralkylamines N-alkylpiperazines Beta hydroxy acids and derivatives Monosaccharides Benzene and substituted derivatives Fatty acids and conjugates Alpha hydroxy acids and derivatives Dicarboxylic acids and derivatives Oxazolidinones Tertiary carboxylic acid amides Pyrrolidines Pyrroles Heteroaromatic compounds Orthocarboxylic acid derivatives Trialkylamines Secondary alcohols Secondary carboxylic acid amides 1,2-diols Lactams Oxacyclic compounds Carboxylic acids Alkanolamines Azacyclic compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
Dihydroergotamine - Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Quinoline-3-carboxamide - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - 3-piperidinecarboxamide - Piperidinecarboxamide - Isoindole or derivatives - Indole or derivatives - Indole - Sugar acid - Short-chain hydroxy acid - Beta-hydroxy acid - N-alkylpiperazine - Aralkylamine - Alpha-hydroxy acid - Piperazine - Dicarboxylic acid or derivatives - 1,4-diazinane - Oxazolidinone - Monocyclic benzene moiety - Piperidine - Monosaccharide - Hydroxy acid - Fatty acid - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Oxazolidine - Orthocarboxylic acid derivative - Amino acid or derivatives - Carboxamide group - 1,2-diol - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Oxacycle - Alkanolamine - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Alcohol - Amine - Organonitrogen compound - Organic oxygen 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