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3'-O-Methylorobol - ≥98%, high purity , CAS No.36190-95-1
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isoflavonoids
Subclass
O-methylated isoflavonoids
Intermediate Tree Nodes
3'-O-methylated isoflavonoids
Direct Parent
3'-O-methylisoflavones
Alternative Parents
Hydroxyisoflavonoids Isoflavones Chromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3p-methoxyisoflavone - Isoflavone - Hydroxyisoflavonoid - Chromone - Methoxyphenol - 1-benzopyran - Benzopyran - Phenoxy compound - Phenol ether - Methoxybenzene - Anisole - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3'-o-methylisoflavones. These are flavones with methoxy groups attached to the C2' atom of the isoflavone backbone.
External Descriptors
Isoflavonoids
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
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
INCHI
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChIKey
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
PubChem CID
5319744
Molecular Weight
300.26
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
300.260 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
300.063 Da
Monoisotopic Mass
300.063 Da
Topological Polar Surface Area
96.200 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
462.000
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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