Blinin - 10mM in DMSO , CAS No.125675-09-4

CAS: 125675-09-4 Cat. No.: B421079 分子式: C₂₂H₃₂O₆ 分子量: 392.49 PubChem CID: 59054177

GRADE & PURITY 10mM in DMSO

Synonyms

2(5H)​-​Furanone,4-​[2-​[(1S,​2R,​4aS,​7S,​8aR)​-​4a-​[(acetyloxy)​methyl]​-​1,​2,​3,​4,​4a,​7,​8,​8a-​octahydro-​7-​hydroxy-​5-​(hydroxymethyl)​-​1,​2-​dimethyl-​1-​naphthalenyl]​ethyl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Blinin, isolated from the whole plant ofConyza blinii, is used in folk medicine in the south-west of China.

Specifications

同義語

2(5H)​-​Furanone,4-​[2-​[(1S,​2R,​4aS,​7S,​8aR)​-​4a-​[(acetyloxy)​methyl]​-​1,​2,​3,​4,​4a,​7,​8,​8a-​octahydro-​7-​hydroxy-​5-​(hydroxymethyl)​-​1,​2-​dimethyl-​1-​naphthalenyl]​ethyl]​-

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Blinin, isolated from the whole plant of Conyza blinii, is used in folk medicine in the south-west of China.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

製品の性質

• ALogP: 2.258
• HBD数: 2
• 回転可能な結合: 7

名前と識別子

• パブケム・シド: 528775216
• カノニカル・スマイル: CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CC(C=C2CO)O)COC(=O)C
• IUPAC Name: [(2S,4aS,7R,8S,8aR)-2-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl acetate
• InChIKey: XXSSNTKMBVTREV-DDHROXKOSA-N
• INCHI: 1S/C22H32O6/c1-14-4-7-22(13-28-15(2)24)17(11-23)9-18(25)10-19(22)21(14,3)6-5-16-8-20(26)27-12-16/h8-9,14,18-19,23,25H,4-7,10-13H2,1-3H3/t14-,18-,19-,21+,22-/m1/s1
• 異性体SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@@H](C=C2CO)O)COC(=O)C
• PubChem CID: 59054177
• 分子量: 392.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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 Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organooxygen compound - Primary alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 78
• DMSO（mM） 最大溶解度: 198.731177864404
• 水（mg / mL） 最大溶解度: -1
• 分子量: 392.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 392.22 Da
• Monoisotopic Mass: 392.22 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 695.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1