Lupinalbin A , CAS No.98094-87-2

CAS: 98094-87-2 Cat. No.: L1307739 PubChem CID: 5324349

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC3=C2C(=O)C4=C(C=C(C=C4O3)O)O
• IUPAC Name: 1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one
• InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
• INCHI: 1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H
• Isomeric SMILES: C1=CC2=C(C=C1O)OC3=C2C(=O)C4=C(C=C(C=C4O3)O)O
• Alternate CAS: 98094-87-2
• PubChem CID: 5324349

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Coumaronochromenes Coumarins and derivatives Chromones Furopyrans Benzofurans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Furans Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Coumaronochromene - Chromone - Coumarin - Benzopyran - 1-benzopyran - Benzofuran - Furopyran - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Furan - Polyol - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• External Descriptors: Other Flavonoids

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: 284.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 284.032 Da
• Monoisotopic Mass: 284.032 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 440.000
• 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