Medicarpin 3-O-glucoside - ≥95% , CAS No.52766-70-8

CAS: 52766-70-8 Cat. No.: M1282264 PubChem CID: 23724664

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: PVEMGMOWXQUWRD-NJAOXFEXSA-N
• INCHI: 1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1
• Isomeric SMILES: COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• Alternate CAS: 52766-70-8
• PubChem CID: 23724664

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: Isoflavanols Phenolic glycosides O-glycosyl compounds 1-benzopyrans Benzofurans Coumarans Anisoles Alkyl aryl ethers Monosaccharides Oxanes Secondary alcohols Polyols Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterocarpan - Isoflavanol - Isoflavan - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Chromane - Benzopyran - 1-benzopyran - Coumaran - Benzofuran - Anisole - Alkyl aryl ether - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Polyol - Ether - Acetal - Organoheterocyclic compound - Oxacycle - Primary alcohol - Hydrocarbon derivative - Alcohol - 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 - Pterocarpanes

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: 432.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 432.142 Da
• Monoisotopic Mass: 432.142 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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