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Phaseollidin - ≥99%, high purity , CAS No.37831-70-2
Basic Description
Specifications & Purity
≥99%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isoflavonoids
Subclass
Furanoisoflavonoids
Intermediate Tree Nodes
Not available
Direct Parent
Pterocarpans
Alternative Parents
Isoflavanols 1-benzopyrans Coumarans Benzofurans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoflavanol - Pterocarpan - Isoflavan - Chromane - Benzopyran - 1-benzopyran - Benzofuran - Coumaran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
External Descriptors
Pterocarpans
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
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
INCHI
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
InChIKey
OFWYIUYVHYPQNX-JXFKEZNVSA-N
Smiles
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C
Isomeric SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C
Alternate CAS
37831-70-2
PubChem CID
119268
MeSH Entry Terms
phaseollidin
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
324.400 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
324.136 Da
Monoisotopic Mass
324.136 Da
Topological Polar Surface Area
58.900 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
486.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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