Calyxin H - ≥95% , CAS No.202596-22-3

CAS: 202596-22-3 Cat. No.: C932961 PubChem CID: 10793085

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)C=CC4=CC=C(C=C4)O
• IUPAC Name: (E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• InChIKey: VIHJUBYCOAJPQW-ZMWVNLCDSA-N
• INCHI: 1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1
• Isomeric SMILES: COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O
• PubChem CID: 10793085

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Curcuminoids
• Alternative Parents: 2'-Hydroxychalcones Cinnamylphenols Diphenylmethanes Hydroxycinnamic acids and derivatives Methoxyphenols Fatty alcohols Anisoles Aryl ketones Benzoyl derivatives Styrenes Resorcinols Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acryloyl compounds Vinylogous acids Enones Secondary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bis-desmethoxycurcumin - 2'-hydroxychalcone - Linear 1,3-diarylpropanoid - Cinnamylphenol - Diphenylmethane - Hydroxycinnamic acid or derivatives - Methoxyphenol - Fatty alcohol - Phenoxy compound - Phenol ether - Resorcinol - Styrene - Anisole - Methoxybenzene - Aryl ketone - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Acryloyl-group - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Secondary alcohol - Ketone - Ether - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
• External Descriptors: diarylheptanoid

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: 566.600 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 566.23 Da
• Monoisotopic Mass: 566.23 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 851.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1