Haginin A - ≥98% , CAS No.74174-29-1

CAS: 74174-29-1 Cat. No.: H1328599 PubChem CID: 338286

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1OC)O)C2=CC3=C(C=C(C=C3)O)OC2
• IUPAC Name: 3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-7-ol
• InChIKey: JGINXZCTOGQYKS-UHFFFAOYSA-N
• INCHI: 1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
• Isomeric SMILES: COC1=C(C=CC(=C1OC)O)C2=CC3=C(C=C(C=C3)O)OC2
• Alternate CAS: 74174-29-1
• PubChem CID: 338286
• NSC Number: 360042
• MeSH Entry Terms: haginin A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-O-methylated isoflavonoids
• Alternative Parents: 2'-O-methylated isoflavonoids Hydroxyisoflavonoids Isoflav-3-enes Methoxyphenols Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyisoflavonoid-skeleton - 3p-methoxyisoflavonoid-skeleton - Hydroxyisoflavonoid - Isoflav-3-ene skeleton - Benzopyran - Methoxyphenol - 1-benzopyran - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C3' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: Isoflavans

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: 300.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 300.1 Da
• Monoisotopic Mass: 300.1 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 410.000
• 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