Sophoraisoflavone A - ≥98% , CAS No.117204-81-6

CAS: 117204-81-6 Cat. No.: S1020250 PubChem CID: 10383349

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
• IUPAC Name: 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one
• InChIKey: RIDRQWKYWXHAOD-UHFFFAOYSA-N
• INCHI: 1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3
• Isomeric SMILES: CC1(C=CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
• PubChem CID: 10383349
• MeSH Entry Terms: sophoraisoflavone A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Pyranoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Pyranoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoisoflavonoids
• Alternative Parents: Isoflavones Hydroxyisoflavonoids 2,2-dimethyl-1-benzopyrans Chromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoisoflavonoid - Hydroxyisoflavonoid - Isoflavone - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 352.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 352.095 Da
• Monoisotopic Mass: 352.095 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 638.000
• 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