Nothofagin - ≥98% , CAS No.11023-94-2

CAS: 11023-94-2 Cat. No.: N1039622 PubChem CID: 21722188

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O

IUPAC Name

3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one

InChIKey

VZBPTZZTCBNBOZ-VJXVFPJBSA-N

INCHI

1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1

Isomeric SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

Alternate CAS

11023-94-2

PubChem CID

21722188

MeSH Entry Terms

nothofagin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxy-dihydrochalcones
• Alternative Parents: Cinnamylphenols Phenolic glycosides Alkyl-phenylketones Hexoses C-glycosyl compounds Butyrophenones Acylphloroglucinols and derivatives Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Oxacyclic compounds Dialkyl ethers Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2'-hydroxy-dihydrochalcone - Cinnamylphenol - Phenolic glycoside - Alkyl-phenylketone - Hexose monosaccharide - Glycosyl compound - C-glycosyl compound - Acylphloroglucinol derivative - Butyrophenone - Phloroglucinol derivative - Benzenetriol - Phenylketone - Aryl alkyl ketone - Aryl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Vinylogous acid - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Polyol - Alcohol - Organic oxygen compound - Primary alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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: 436.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 436.137 Da
• Monoisotopic Mass: 436.137 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 595.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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