brucine N-oxide - Moligand™ , Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor;Allosteric modulator of M 5 receptor, CAS No.B608230, Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor;Allosteric modulator of M 5 receptor

CAS: B608230 Cat. No.: B608230 PubChem CID: 21123938

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor;Allosteric modulator of M 5 receptor

Names and Identifiers

• Canonical Smiles: COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)[O-]
• IUPAC Name: (1S,11S,17R,18S,20R,21R,22S)-4,5-dimethoxy-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-17-ium-17-olate
• InChIKey: HHHQMKWPZAYIAE-WAIXHZNCSA-N
• INCHI: 1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25+/m0/s1
• Isomeric SMILES: COC1=C(C=C2C(=C1)[C@]34CC[N@@+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC
• PubChem CID: 21123938

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Strychnos alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Strychnos alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Strychnos alkaloids
• Alternative Parents: Carbazoles Quinolidines Indolizidines Anisoles Alkyl aryl ethers Piperidinones Delta lactams N-alkylpyrrolidines Trialkyl amine oxides Tertiary carboxylic acid amides Trisubstituted amine oxides and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organic oxides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Strychnan skeleton - Akuammicine-skeleton - Stemmadenine-skeleton - Carbazole - Quinolidine - Indole or derivatives - Indolizidine - Anisole - Phenol ether - Alkyl aryl ether - Delta-lactam - Piperidinone - Piperidine - Benzenoid - N-alkylpyrrolidine - Trialkyl amine oxide - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - N-oxide - Trisubstituted n-oxide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
• 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)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (2 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (2 Activities)

Discover Target: CHRM3

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (2 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (2 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (2 Activities)

Discover Target: CHRM1

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