bisandrographolide - Moligand™ , Activator of TRPV4, CAS No.B608099, Activator of TRPV4

CAS: B608099 Cat. No.: B608099 PubChem CID: 12000062

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ACTIVATOR

Mecanismo de acción

Activator of TRPV4

Nombres e identificadores

• Sonrisas canónicas: OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(OC1=O)C(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)C
• IUPAC Name: 3-[(E)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-oxo-5H-furan-3-yl)ethyl]-5H-furan-2-one
• InChIKey: WQHWOZANSOUSAY-LZBAHHAZSA-N
• INCHI: 1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1
• Isómeros SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CC(C3C=C(C(=O)O3)/C=C/[C@@H]4C(=C)CC[C@H]5[C@]4(CC[C@H]([C@@]5(C)CO)O)C)C6=CCOC6=O)(C)CO)O
• PubChem CID: 12000062

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Dicarboxylic acids and derivatives Butenolides Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Clerodane diterpenoid - Diterpenoid - 2-furanone - Dicarboxylic acid or derivatives - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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

Objetivos asociados (humanos)

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (1 Activities)

Discover Target: TRPV4

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

Propiedades químicas y físicas

• Peso molecular: 664.900 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 664.398 Da
• Monoisotopic Mass: 664.398 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1