[³H]methyllycaconitine - Moligand™ , Antagonist of nicotinic acetylcholine receptor α10 subunit;Antagonist of nicotinic acetylcholine receptor α7 subunit;Antagonist of nicotinic acetylcholine receptor α9 subunit, CAS No.H614175, Antagonist of nicotinic acetylcholine receptor α10 subunit;Antagonist of nicotinic acetylcholine receptor α7 subunit;Antagonist of nicotinic acetylcholine receptor α9 subunit

CAS: H614175 Cat. No.: H614175 PubChem CID: 5288811

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of nicotinic acetylcholine receptor α10 subunit;Antagonist of nicotinic acetylcholine receptor α7 subunit;Antagonist of nicotinic acetylcholine receptor α9 subunit

Nombres e identificadores

• Sonrisas canónicas: CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• InChIKey: XLTANAWLDBYGFU-VTLKBQQISA-N
• INCHI: 1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
• Isómeros SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
• PubChem CID: 5288811

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aconitane-type diterpenoid alkaloids
• Alternative Parents: Acylaminobenzoic acid and derivatives Phenylpyrrolidines Quinolidines Benzoic acid esters Alkaloids and derivatives Benzoyl derivatives Azepanes Pyrrolidine-2-ones Piperidines N-substituted carboxylic acid imides Tertiary alcohols Pyrroles Dicarboximides Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters 1,2-diols Amino acids and derivatives 1,2-aminoalcohols Lactams Dialkyl ethers Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Piperidine - Pyrrolidone - 2-pyrrolidone - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Tertiary alcohol - Cyclic alcohol - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Pyrrole - 1,2-aminoalcohol - Carboxylic acid ester - 1,2-diol - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - Tertiary amine - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Dialkyl ether - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.
• External Descriptors: diterpenoid

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

Objetivos asociados (humanos)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (1 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA10 Tchem Neuronal acetylcholine receptor subunit alpha-10 (1 Activities)

Discover Target: CHRNA10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA9 Tchem Neuronal acetylcholine receptor subunit alpha-9 (1 Activities)

Discover Target: CHRNA9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 682.800 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 682.347 Da
• Monoisotopic Mass: 682.347 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1