Xanthohumol D - ≥99% , CAS No.274675-25-1

CAS: 274675-25-1 Cat. No.: X1353028 PubChem CID: 10317069

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)O
• IUPAC Name: (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• InChIKey: IIWLGOCXDBSFCM-RMKNXTFCSA-N
• INCHI: 1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
• 異性体SMILES: CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O
• 代替CAS番号: 274675-25-1
• PubChem CID: 10317069
• MeSH用語: xanthohumol D

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-prenylated chalcones
• Alternative Parents: 2'-Hydroxychalcones Cinnamylphenols Hydroxycinnamic acids and derivatives Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Styrenes Methoxybenzenes Resorcinols Phenoxy compounds 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: 3-prenylated chalcone - 2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Benzoyl - Phenol ether - Resorcinol - Styrene - Aryl ketone - Methoxybenzene - Anisole - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Acryloyl-group - Alpha,beta-unsaturated ketone - Vinylogous acid - Enone - Secondary alcohol - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.
• External Descriptors: Chalcones and dihydrochalcones

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

化学的性質と物理的性質

• 分子量: 370.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 370.142 Da
• Monoisotopic Mass: 370.142 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 537.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1