Canniprene , CAS No.70677-47-3

CAS: 70677-47-3 Cat. No.: C669264 分子式: C₂₁H₂₆O₄ 分子量: 342.4 PubChem CID: 53439651

Synonyms

Canniprene | 95QD8NF292 | 3-(3-Hydroxy-5-methoxyphenethyl)-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol | 3-(2-(3-Hydroxy-5-methoxyphenyl)ethyl)-6-methoxy-2-(3-methyl-2-buten-1-yl)phenol | 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methyl-2-buteny

Storage

Room temperature

Specifications

同義語

Canniprene | 95QD8NF292 | 3-(3-Hydroxy-5-methoxyphenethyl)-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol | 3-(2-(3-Hydroxy-5-methoxyphenyl)ethyl)-6-methoxy-2-(3-methyl-2-buten-1-yl)phenol | 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methyl-2-buteny

保管条件

Room temperature

アクションタイプ

INHIBITOR

製品の性質

• ALogP: 5.3

名前と識別子

• カノニカル・スマイル: CC(=CCC1=C(C=CC(=C1O)OC)CCC2=CC(=CC(=C2)OC)O)C
• IUPAC Name: 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol
• InChIKey: NGQFSSVGVDXEOE-UHFFFAOYSA-N
• INCHI: 1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3
• 異性体SMILES: CC(=CCC1=C(C=CC(=C1O)OC)CCC2=CC(=CC(=C2)OC)O)C
• PubChem CID: 53439651
• 分子量: 342.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 342.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 342.183 Da
• Monoisotopic Mass: 342.183 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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