Violanone - ≥98% , CAS No.52250-38-1

CAS: 52250-38-1 Cat. No.: V956829 PubChem CID: 24772948

등급 & 순도 ≥98%

Storage

Room temperature

사양

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O

IUPAC Name

7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one

InChIKey

ILOKNKKFXJKHMB-UHFFFAOYSA-N

INCHI

1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3

이성체 SMILES

COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O

PubChem CID

24772948

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 3'-hydroxy,4'-methoxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 3'-hydroxy,4'-methoxyisoflavonoids
• Alternative Parents: 2'-O-methylated isoflavonoids Isoflavanones Isoflavanols Hydroxyisoflavonoids Chromones Dimethoxybenzenes Methoxyphenols Phenoxy compounds Anisoles Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-hydroxy,4'-methoxyisoflavonoid - 2p-methoxyisoflavonoid-skeleton - Isoflavanol - Hydroxyisoflavonoid - Isoflavanone - Isoflavan - Chromone - Chromane - Benzopyran - Methoxyphenol - M-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Ketone - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid 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

화학 및 물리적 특성

• 분자량: 316.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 316.095 Da
• Monoisotopic Mass: 316.095 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1