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

CAS: 35752-78-4 Cat. No.: D668902 분자식: C₁₅H₁₄O₂ 분자량: 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

동의어

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

보관 조건

Room temperature

제품 특성

• ALogP: 4.1

이름과 식별자

• 정식 스마일: 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+
• 이성체 SMILES: C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
• 분자량: 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
    • 분류 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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