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Iso-oxypeucedanin

CAT: 0804-HY-N9364-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N9364-01Size:1 mg
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Description
Iso-oxypeucedanin is a coumarin found in Angelica dahurica.
CAS Number
5058-15-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/iso-oxypeucedanin.html
Solubility
10 mM in DMSO
Smiles
O=C1C=CC2=C(OCC(C(C)C)=O)C3=C(OC=C3)C=C2O1
Molecular Formula
C16H14O5
Molecular Weight
286.28
References & Citations
[1]Deng GG, et al. Zhongguo Zhong Yao Za Zhi. 2017;42 (11) :2102-2109.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isooxypeucedanin

Isooxypeucedanin has been reported in Glehnia littoralis, Prangos latiloba, and other organisms with data available.

CAS Number5058-15-1
PubChem CID625383
IUPAC Name4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
Molecular FormulaC16H14O5
Molecular Weight286.28
XLogP3.1
Topological Polar Surface Area65.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity456
SMILES
CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3
InChIKey
USLPJJIUMAKBIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isooxypeucedanin
CAS: 5058-15-1
CID: 625383
Formula: C16H14O5
MW: 286.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.28
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass286.08412354
Monoisotopic Mass286.08412354
Topological Polar Surface Area65.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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