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7-Prenyljacareubin

CAT: 0804-HY-N9045Size: 1 EachDry Ice: NoHazardous: No
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Description
7-Prenyljacareubin is a natural xanthone found in Garcinia gardneriana[1].
CAS Number
94513-60-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/7-prenyljacareubin.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(OC3=C1C=C(C/C=C(C)\C)C(O)=C3O)C=C4C(C=CC(C)(C)O4)=C2O
Molecular Formula
C23H22O6
Molecular Weight
394.42
References & Citations
[1]Fernandez, C. M. M., et al. (2021) . Chemical composition and seasonal variation of the essential oils of leaves of “Garcinia gardneriana” (Planchon and Triana) Zappi (Clusiaceae) . Australian Journal of Crop Science, 15 (1), 1-8.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

7-Prenyljacareubin
CAS Number94513-60-7
PubChem CID124355832
IUPAC Name5,9,10-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Molecular FormulaC23H22O6
Molecular Weight394.4
XLogP5.3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity708
SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C
InChI
InChI=1S/C23H22O6/c1-11(2)5-6-12-9-14-20(26)17-16(28-22(14)21(27)18(12)24)10-15-13(19(17)25)7-8-23(3,4)29-15/h5,7-10,24-25,27H,6H2,1-4H3
InChIKey
FKBCRWZDPJSICF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Prenyljacareubin
CAS: 94513-60-7
CID: 124355832
Formula: C23H22O6
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.14163842
Monoisotopic Mass394.14163842
Topological Polar Surface Area96.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity708
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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