Broussoflavonol B , CAS No.99217-70-6

CAS: 99217-70-6 Cat. No.: B1327574 PubChem CID: 480828

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChIKey: WKVKAWWZXXTJEH-UHFFFAOYSA-N
• INCHI: 1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
• Isomere SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
• Alternative CAS-Nummer: 99217-70-6
• PubChem CID: 480828
• MeSH-Eintrag: broussoflavonol B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-prenylated flavones
• Alternative Parents: 6-prenylated flavones 3-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 3-methoxychromones Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated flavone - 8-prenylated flavone - 3-methoxyflavonoid-skeleton - Hydroxyflavonoid - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - 3-methoxychromone - Chromone - 1-benzopyran - Benzopyran - Catechol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
• External Descriptors: Flavones and Flavonols

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 452.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 452.184 Da
• Monoisotopic Mass: 452.184 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 805.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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