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Chalepensin - ≥98%, high purity , CAS No.13164-03-9
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Furanocoumarins
Intermediate Tree Nodes
Linear furanocoumarins
Direct Parent
Psoralens
Alternative Parents
1-benzopyrans Benzofurans Pyranones and derivatives Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
External Descriptors
Furanocoumarins
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
6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
INCHI
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
InChIKey
FYCCCUNGXGKNJV-UHFFFAOYSA-N
Smiles
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
Isomeric SMILES
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
Alternate CAS
13164-03-9
PubChem CID
128834
MeSH Entry Terms
3-(alpha,alpha-dimethylallyl)psoralen;chalepensin
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
254.280 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
254.094 Da
Monoisotopic Mass
254.094 Da
Topological Polar Surface Area
39.400 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
435.000
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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