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Broussonin A - analytical standard, ≥98%(HPLC), high purity , CAS No.73731-87-0
Basic Description
Specifications & Purity
analytical standard, ≥98%(HPLC)
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Linear 1,3-diarylpropanoids
Subclass
Cinnamylphenols
Intermediate Tree Nodes
Not available
Direct Parent
Cinnamylphenols
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
Cinnamylphenol - 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
Description
This compound belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
INCHI
InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
InChIKey
MSNVBURPCQDLEP-UHFFFAOYSA-N
Smiles
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
Isomeric SMILES
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
Alternate CAS
73731-87-0
PubChem CID
5315502
MeSH Entry Terms
2-(3-(4-hydroxyphenyl)propyl)-5-methoxyphenol;broussonin A
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
258.310 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
258.126 Da
Monoisotopic Mass
258.126 Da
Topological Polar Surface Area
49.700 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
248.000
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
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