Mesaconitine - 10mM in DMSO , CAS No.2752-64-9

CAS: 2752-64-9 Cat. No.: M580444 Formule: C₃₃H₄₅NO₁₁ Poids moléculaire: 631.71 Numéro CE: 220-397-6

GRADE & PURITY 10mM in DMSO

Synonyms

Mesaconitine|2752-64-9|CHEBI:6773|N-desethyl-N-methylaconitine|Japaconitine A|Japaconitine B|C08698|CHEMBL3400310|XUHJBXVYNBQQBD-TUWOXVOMSA-N|s3236|AKOS025311469|Q-100349|Q27107326

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Description

Mesaconitine is an alkaloid from Aconitum japonicum, used in Japan and China to increase peripheral body temperature. Phytotoxin.

Specifications

Synonymes

Mesaconitine | 2752-64-9 | CHEBI:6773 | N-desethyl-N-methylaconitine | Japaconitine A | Japaconitine B | C08698 | CHEMBL3400310 | XUHJBXVYNBQQBD-TUWOXVOMSA-N | s3236 | AKOS025311469 | Q-100349 | Q27107326

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528771963

Sourires canoniques

CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

IUPAC Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-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

XUHJBXVYNBQQBD-TUWOXVOMSA-N

INCHI

1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

Isomères SMILES

CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC

Poids moléculaire

631.71

Reaxy-Rn

1560036

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1560036&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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 Dicarboxylic acids and derivatives Piperidines Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Amino acids and derivatives Dialkyl ethers Polyols Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• 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 - Dicarboxylic acid or derivatives - Piperidine - Benzenoid - Cyclic alcohol - Tertiary alcohol - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Organopnictogen compound - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Cibles associées (humaines)

DU-145 (51482 Activities)

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

A549 (127892 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 631.700 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 631.299 Da
• Monoisotopic Mass: 631.299 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1200.000
• 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