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Cis-Emodin-physcion bianthrone

CAT: 0804-HY-N16588Size: 1 EachDry Ice: NoHazardous: No
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Description
Cis-Emodin-physcion bianthrone is a potent inhibitor of protein tyrosine phosphatase 1B (PTP1B), with an IC50 value of 7.29 μM. cis-Emodin-physcion bianthrone can be used for research on type 2 diabetes[1].
CAS Number
1085706-32-6
UNSPSC
12352005
Target
Phosphatase
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Smiles
O=C1C2=C(O)C=C(OC)C=C2[C@@]([C@]3([H])C4=CC(C)=CC(O)=C4C(C5=C(O)C=C(O)C=C53)=O)([H])C6=CC(C)=CC(O)=C61
Molecular Formula
C31H24O8
Molecular Weight
524.52
References & Citations
[1]Zhao Y, et al. Potential of Polygonum cuspidatum Root as an Antidiabetic Food: Dual High-Resolution α-Glucosidase and PTP1B Inhibition Profiling Combined with HPLC-HRMS and NMR for Identification of Antidiabetic Constituents. J Agric Food Chem. 2017 Jun 7;65 (22) :4421-4427.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

trans-Emodinphyscion bianthrone
CAS Number1085706-32-6
PubChem CID25157562
IUPAC Name(10R)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
Molecular FormulaC31H24O8
Molecular Weight524.5
XLogP6.1
Topological Polar Surface Area145
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count39
Formal Charge0
Complexity955
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)O
InChI
InChI=1S/C31H24O8/c1-12-4-16-24(18-8-14(32)9-22(35)28(18)30(37)26(16)20(33)6-12)25-17-5-13(2)7-21(34)27(17)31(38)29-19(25)10-15(39-3)11-23(29)36/h4-11,24-25,32-36H,1-3H3/t24-,25-/m1/s1
InChIKey
LWKILGBKGWRERU-JWQCQUIFSA-N
Chemical Structure
2D Structure
2D structure of trans-Emodinphyscion bianthrone
CAS: 1085706-32-6
CID: 25157562
Formula: C31H24O8
MW: 524.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.5
XLogP36.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass524.14711772
Monoisotopic Mass524.14711772
Topological Polar Surface Area145 Ų
Heavy Atom Count39
Formal Charge0
Complexity955
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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