Compound Identification
SMILES
CS(O)(=O)=O.CN1C[C@H](C[C@@H]2[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=ADYPXRFPBQGGAH-ITGAKCKCSA-N
Formula
C34H41N5O8S
Mass
679.79
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Alkaloids and derivatives
-
Class
Ergoline and derivatives
-
Subclass
Lysergic acids and derivatives
- Level 5 Ergopeptines
-
Subclass
Lysergic acids and derivatives
-
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 Quinoline-3-carboxamides Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Piperidinecarboxamides Isoindoles and derivatives Aralkylamines N-alkylpiperazines Oxazolidinones Benzene and substituted derivatives Pyrroles Pyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Orthocarboxylic acid derivatives Lactams Azacyclic compounds Oxacyclic compounds Alkanolamines Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
Molecular Framework
Not available
Substituents
Dihydroergotamine - Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Piperidinecarboxamide - 3-piperidinecarboxamide - Aralkylamine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Piperidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Oxazolidine - Pyrrolidine - Pyrrole - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Carboxamide group - Tertiary amine - Oxacycle - Organoheterocyclic compound - Azacycle - Alkanolamine - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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