Isomucronulatol 7-O-glucoside - ≥98% , CAS No.94367-43-8

CAS: 94367-43-8 Cat. No.: I769183 Molecular Weight: 464.5 PubChem CID: 125142

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: SXHOGLPTLQBGDO-ZPHFBNLKSA-N
• INCHI: 1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1
• Isomeric SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
• PubChem CID: 125142
• Molecular Weight: 464.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavonoid O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: 4'-O-methylated isoflavonoids 3'-O-methylated isoflavonoids Isoflavanols Hydroxyisoflavonoids Phenolic glycosides Hexoses O-glycosyl compounds Methoxyphenols Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid-7-o-glycoside - Isoflavonoid o-glycoside - 4p-methoxyisoflavonoid - 3p-methoxyisoflavonoid-skeleton - Hydroxyisoflavonoid - Isoflavanol - Isoflavan - Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Methoxyphenol - Benzopyran - Chromane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
• 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: 464.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 464.168 Da
• Monoisotopic Mass: 464.168 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 622.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1