Isolupabigenin - ≥98% , CAS No.162616-70-8

CAS: 162616-70-8 Cat. No.: I1014049 PubChem CID: 26238934

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
• IUPAC Name: 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
• InChIKey: FXJPTJQFJYNFKC-UHFFFAOYSA-N
• INCHI: 1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
• Isomeric SMILES: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
• PubChem CID: 26238934

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: Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: 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

Chemical and Physical Properties

• Molecular Weight: 406.500 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 406.178 Da
• Monoisotopic Mass: 406.178 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 713.000
• 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