Erysenegalensein E - ≥95% , CAS No.154992-17-3

CAS: 154992-17-3 Cat. No.: E999590 PubChem CID: 15478903

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC(C(=C)C)O)O)C
• IUPAC Name: 5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
• InChIKey: ZXSXDAJQZZFAON-UHFFFAOYSA-N
• INCHI: 1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
• 이성체 SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC(C(=C)C)O)O)C
• PubChem CID: 15478903

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Isoflavonoids
      • Subclass Isoflavans
        • Level5 Isoflavanones
          • Level6 6-prenylated isoflavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Isoflavanones
• Direct Parent: 6-prenylated isoflavanones
• Alternative Parents: Isoflavones Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated isoflavanone - Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-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

화학 및 물리적 특성

• 분자량: 422.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 422.173 Da
• Monoisotopic Mass: 422.173 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 728.000
• 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