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Homobutein - ≥99%, high purity , CAS No.34000-39-0
Basic Description
Specifications & Purity
≥99%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Linear 1,3-diarylpropanoids
Subclass
Chalcones and dihydrochalcones
Intermediate Tree Nodes
Not available
Direct Parent
2'-Hydroxychalcones
Alternative Parents
Cinnamylphenols Hydroxycinnamic acids and derivatives Methoxyphenols Styrenes Resorcinols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Enones Acryloyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Phenol ether - Resorcinol - Styrene - Aryl ketone - Benzoyl - Anisole - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Vinylogous acid - Enone - Alpha,beta-unsaturated ketone - Ketone - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
External Descriptors
Chalcones and dihydrochalcones
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
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
INCHI
InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
InChIKey
BWFSBUVPIAIXKJ-QHHAFSJGSA-N
Smiles
COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Alternate CAS
34000-39-0,21583-31-3
PubChem CID
6438092
MeSH Entry Terms
3-O-methylbutein
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
286.280 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
286.084 Da
Monoisotopic Mass
286.084 Da
Topological Polar Surface Area
87.000 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
381.000
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
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