4,4'-Dihydroxy-alpha-methylstilbene , CAS No.35752-78-4

CAS: 35752-78-4 Cat. No.: D668902 分子式: C₁₅H₁₄O₂ 分子量: 226.27

Synonyms

4,4'-Dihydroxy-alpha-methylstilbene | Phenol, 4,4'-[(1E)-1-methyl-1,2-ethenediyl]bis- | 4,4'-Dihydroxy-trans-alpha-methylstilbene | c0779 | 4-[(E)-2-(4-hydroxyphenyl)prop-1-enyl]phenol | CHEBI:36028 | BDBM50298239 | LMPK13090004 | 4,4'-prop-1-ene-1,2-diyl

Storage

Room temperature

Specifications

同義語

4,4'-Dihydroxy-alpha-methylstilbene | Phenol, 4,4'-[(1E)-1-methyl-1,2-ethenediyl]bis- | 4,4'-Dihydroxy-trans-alpha-methylstilbene | c0779 | 4-[(E)-2-(4-hydroxyphenyl)prop-1-enyl]phenol | CHEBI:36028 | BDBM50298239 | LMPK13090004 | 4,4'-prop-1-ene-1,2-diyl

保管条件

Room temperature

製品の性質

• ALogP: 4.1

名前と識別子

• カノニカル・スマイル: CC(=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• IUPAC Name: 4-[(E)-2-(4-hydroxyphenyl)prop-1-enyl]phenol
• InChIKey: PMNXCGMIMVLCRP-ZHACJKMWSA-N
• INCHI: 1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+
• 異性体SMILES: C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
• 分子量: 226.27
• Reaxy-Rn: 3202242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3202242&ln=

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: Phenylpropenes Styrenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenylpropene - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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: Diphenyl ethers, biphenyls, dibenzyls and stilbenes

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

関連ターゲット（人間）

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 226.270 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1