Mesaconitine - analytical standard, ≥96% , CAS No.2752-64-9

CAS: 2752-64-9 Cat. No.: M115190 Peso molecular: 631.71 Número EC: 220-397-6

GRADE & PURITY Analytical standard, ≥96%

Synonyms

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

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

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

Especificaciones y pureza

analytical standard, ≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 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
    • 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 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
• 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)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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

Referencias

1. Long Zhang, Ping Hang, Xi-Yi Zhou, Wen-Jing Qiao, Jian-Dong Jiang.  (2020)  Enantioselective Catabolism of the Two Enantiomers of the Phenoxyalkanoic Acid Herbicide Dichlorprop by Sphingopyxis sp. DBS4.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32530641] [10.1021/acs.jafc.0c01066]