Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	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
Description	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
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

3D Structure

Associated Targets(Human)

ESR1 Tclin Estrogen receptor (1 Activities)

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

ESR2 Tclin Estrogen receptor beta (1 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

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Reviews

Canonical Smiles	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+
Isomeric SMILES	C/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
Molecular Weight	226.27
Reaxy-Rn	3202242
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3202242&ln=

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

Specifications