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Ophiopogonanone E - >98%, high purity , CAS No.588706-66-5
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Homoisoflavonoids
Subclass
Homoisoflavans
Intermediate Tree Nodes
Not available
Direct Parent
Homoisoflavanones
Alternative Parents
Chromones Methoxyphenols Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Homoisoflavanone - Chromone - Chromane - Benzopyran - Methoxyphenol - 1-benzopyran - Anisole - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Aldehyde - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
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.
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-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one
INCHI
InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3
InChIKey
FMFZMWWKEGLLRS-UHFFFAOYSA-N
Smiles
CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O
Isomeric SMILES
CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O
PubChem CID
5316797
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
360.400 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
4
Exact Mass
360.121 Da
Monoisotopic Mass
360.121 Da
Topological Polar Surface Area
105.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
498.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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