Kushenol K - ≥97% , CAS No.101236-49-1

CAS: 101236-49-1 Cat. No.: K953663 PubChem CID: 44428630

グレード＆純度 ≥97%

Storage

Room temperature

仕様

仕様と純度

≥97%

保管条件

Room temperature

アクションタイプ

INHIBITOR

純度

≥97%

名前と識別子

カノニカル・スマイル

CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O

IUPAC Name

(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one

InChIKey

YWHHRFNOJTVNBI-LBEFLKDASA-N

INCHI

1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1

異性体SMILES

CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O

PubChem CID

44428630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Flavonoids
      • Subclass Flavans
        • Level5 8-prenylated flavans
          • Level6 8-prenylated flavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: 5-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids Flavanonols 7-hydroxyflavonoids Chromones Resorcinols Aryl alkyl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Tertiary alcohols Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavanone - 5-methoxyflavonoid-skeleton - Flavanonol - Hydroxyflavonoid - Flavanone - 7-hydroxyflavonoid - 4'-hydroxyflavonoid - 3-hydroxyflavonoid - Chromone - 1-benzopyran - Chromane - Benzopyran - Aryl ketone - Anisole - Resorcinol - Aryl alkyl ketone - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Secondary alcohol - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.
• 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

• 分子量: 472.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 472.21 Da
• Monoisotopic Mass: 472.21 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 724.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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