Karacoline - Moligand™, ≥98% , CAS No.39089-30-0

CAS: 39089-30-0 Cat. No.: K647332 分子式: C₂₂H₃₅NO₄ 分子量: 377.52 PubChem CID: 441742

グレード＆純度 Moligand™, ≥98%

Synonyms

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol | Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)- | Carmicheline | CHEBI:6113 | Karakoline | (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-me

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

仕様

同義語

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol | Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)- | Carmicheline | CHEBI:6113 | Karakoline | (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-me

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Karacoline is PPARγ activator and ERK/JNK MAPK inhibitor. Karacoline restricts ROS production, maintains mitochondrial membrane potential, and inhibits pulmonary cell apoptosis. Karacoline inhibits NF-κB pathway activation, reduces acetylation levels of p

保管条件

Protected from light,Store at -20°C,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98%

名前と識別子

カノニカル・スマイル

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C

IUPAC Name

(1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

InChIKey

HKQZUYOVMYOFIT-VHNBHZRZSA-N

INCHI

1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1

異性体SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C

PubChem CID

441742

分子量

377.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aconitane-type diterpenoid alkaloids
• Alternative Parents: Quinolidines Alkaloids and derivatives Azepanes Piperidines Tertiary alcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Polyols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - Quinolidine - Alkaloid or derivatives - Azepane - Piperidine - Cyclic alcohol - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkyl ether - Polyol - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Amine - Organopnictogen compound - Aliphatic heteropolycyclic compound
• 説明: 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: tertiary alcohol - tertiary amino compound - secondary alcohol - alkaloid - bridged compound - organonitrogen heterocyclic compound

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

化学的性質と物理的性質

• 溶解度: DMSO : 25 mg/mL (66.22 mM; Need ultrasonic)
• 感度: Light sensitive
• 分子量: 377.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 377.257 Da
• Monoisotopic Mass: 377.257 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 673.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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