Phaseollidin hydrate , CAS No.76122-57-1

CAS: 76122-57-1 Cat. No.: P996386 PubChem CID: 440593

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)O
• IUPAC Name: (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• InChIKey: KSSHIKBOZWMDTR-KXBFYZLASA-N
• INCHI: 1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
• Isomeric SMILES: CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O
• PubChem CID: 440593

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Furanoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pterocarpans
• Alternative Parents: Lignans, neolignans and related compounds Isoflavanols 1-benzopyrans Coumarans Benzofurans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tertiary alcohols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterocarpan - Isoflavanol - Neolignan skeleton - Isoflavan - Chromane - Benzopyran - 1-benzopyran - Coumaran - Benzofuran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
• External Descriptors: pterocarpans

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: 342.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.147 Da
• Monoisotopic Mass: 342.147 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 481.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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