Benzoylmesaconine - ≥98% , CAS No.63238-67-5

CAS: 63238-67-5 Cat. No.: B664207 Peso molecular: 589.67 PubChem CID: 24832659

GRADE & PURITY ≥98%

Synonyms

Mesaconine 14-benzoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Mesaconine 14-benzoate

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Benzoylmesaconine is the most abundant component of Wutou decoction, which is widely used in China because of its therapeutic effect on rheumatoid arthritis.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• InChIKey: PULWZCUZNRVAHT-IJNXHYLPSA-N
• INCHI: 1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
• Isómeros SMILES: CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
• PubChem CID: 24832659
• Peso molecular: 589.67

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: Benzoic acid esters Quinolidines Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Amino acids and derivatives Trialkylamines Monocarboxylic acids and derivatives Dialkyl ethers Polyols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary alcohol - Cyclic alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organopnictogen compound - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen 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: 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)

BGC-823 (3035 Activities)

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HCT-8 (3484 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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Bel-7402 (4577 Activities)

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KETR3 (279 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 589.700 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 589.289 Da
• Monoisotopic Mass: 589.289 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1