Gancaonin M - ≥98% , CAS No.129145-51-3

CAS: 129145-51-3 Cat. No.: G1016847 PubChem CID: 14604078

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)C
• IUPAC Name: 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
• InChIKey: DDLPIQXHEKZHQX-UHFFFAOYSA-N
• INCHI: 1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
• Isomeri SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)C
• CAS alternativo: 129145-51-3
• PubChem CID: 14604078

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 4'-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 4'-O-methylisoflavones
• Alternative Parents: Isoflavones Hydroxyisoflavonoids Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - 1-benzopyran - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
• External Descriptors: Isoflavonoids

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

Proprietà chimiche e fisiche

• Peso molecolare: 352.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 352.131 Da
• Monoisotopic Mass: 352.131 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 569.000
• 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