Ergotamine bitartrate , Adrenergic receptor alpha agonist, CAS No.88922160, Adrenergic receptor alpha agonist

CAS: 88922160 Cat. No.: E671301 Molecular Weight: 1313.4

Synonyms

ergotamine tartrate | Ergotamini tartras | NSC-41869 | SCHEMBL12481537 | Ergotamine bitartrate | CHEMBL2448612

Storage

Room temperature

Specifications

Synonyms

ergotamine tartrate | Ergotamini tartras | NSC-41869 | SCHEMBL12481537 | Ergotamine bitartrate | CHEMBL2448612

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Adrenergic receptor alpha agonist

Names and Identifiers

• Canonical Smiles: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2,3-dihydroxybutanedioic acid
• InChIKey: CJMJLDQKTOJACI-SEUSHGJOSA-N
• INCHI: 1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,
• Isomeric SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O
• Molecular Weight: 1313.4
• Reaxy-Rn: 6562972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6562972&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Ergoline and derivatives
      • Subclass Lysergic acids and derivatives
        • Level5 Ergopeptines
          • Level6 Ergotamines, dihydroergotamines, 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 Sugar acids and derivatives Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives N-alkylpiperazines Alpha hydroxy acids and derivatives Fatty acids and conjugates Oxazolidinones Benzene and substituted derivatives Dicarboxylic acids and derivatives Monosaccharides Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Pyrrolidines 1,2-diols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Orthocarboxylic acid derivatives Lactams Alkanolamines Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 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 - 3-alkylindole - Quinoline - Indole - Indole or derivatives - Isoindole or derivatives - Sugar acid - Aralkylamine - N-alkylpiperazine - Short-chain hydroxy acid - Beta-hydroxy acid - Alpha-hydroxy acid - Monocyclic benzene moiety - 1,4-diazinane - Dicarboxylic acid or derivatives - Hydroxy acid - Fatty acid - Monosaccharide - Benzenoid - Oxazolidinone - Piperazine - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Heteroaromatic compound - Oxazolidine - Orthocarboxylic acid derivative - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - 1,2-diol - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Alkanolamine - Organopnictogen compound - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Amine - Organonitrogen compound - Organic nitrogen 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action