Iristectorigenin A - ≥98% , CAS No.39012-01-6

CAS: 39012-01-6 Cat. No.: I1053229 분자식: C₁₇H₁₄O₇ 분자량: 330.29 PubChem CID: 5491637

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

정식 스마일

COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

IUPAC Name

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

InChIKey

CCRPIWFQMLICCY-UHFFFAOYSA-N

INCHI

1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3

이성체 SMILES

COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

대체 CAS

39012-01-6

PubChem CID

5491637

분자량

330.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 3'-O-methylated isoflavonoids
          • Level6 3'-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 3'-O-methylated isoflavonoids
• Direct Parent: 3'-O-methylisoflavones
• Alternative Parents: Hydroxyisoflavonoids Isoflavones Chromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - Isoflavone - Hydroxyisoflavonoid - Chromone - Methoxyphenol - 1-benzopyran - Benzopyran - Phenoxy compound - Phenol ether - Methoxybenzene - Anisole - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3'-o-methylisoflavones. These are flavones with methoxy groups attached to the C2' 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

화학 및 물리적 특성

• 분자량: 330.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 505.000
• 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