Kushenol M , CAS No.101236-51-5

CAS: 101236-51-5 Cat. No.: K1001520 PubChem CID: 180948

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)O)C
• IUPAC Name: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
• InChIKey: AMIPWEKLJVRITL-XRRXVPKJSA-N
• INCHI: 1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28+,30-/m1/s1
• Isomeric SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)C
• Alternate CAS: 101236-51-5
• PubChem CID: 180948

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: 6-prenylated flavanones 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavanonols 7-hydroxyflavonoids Chromones Bicyclic monoterpenoids Aromatic monoterpenoids Resorcinols Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Vinylogous acids Secondary alcohols Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated flavanone - 8-prenylated flavanone - 6-prenylated flavan - Flavanonol - Hydroxyflavonoid - Flavanone - 3-hydroxyflavonoid - 7-hydroxyflavonoid - 5-hydroxyflavonoid - 4'-hydroxyflavonoid - Chromone - Chromane - Monoterpenoid - 1-benzopyran - Benzopyran - Aromatic monoterpenoid - Bicyclic monoterpenoid - Resorcinol - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 508.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 508.246 Da
• Monoisotopic Mass: 508.246 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 871.000
• 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