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Deguelin 25mg

CAT: 0628-A13460-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A13460-25Size:25 mg
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CAS Number
522-17-8

Chemical Information

Deguelin

Deguelin is a rotenone that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted by methoxy groups at positions 9 and 10, and by two methyl groups at position 3 (the 7aS,13aS-stereoisomer). It exists in abundant quantities in the bark, roots, and leaves of the Leguminosae family of plants and reported to exert anti-tumour effects in various cancers. It has a role as an antiviral agent, an antineoplastic agent, a mitochondrial NADH:ubiquinone reductase inhibitor, an angiogenesis inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is an aromatic ether, an organic heteropentacyclic compound, a diether and a member of rotenones.

CAS Number522-17-8
PubChem CID107935
IUPAC Name(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Molecular FormulaC23H22O6
Molecular Weight394.4
XLogP3.7
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity674
SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C
InChI
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
InChIKey
ORDAZKGHSNRHTD-UXHICEINSA-N
Chemical Structure
2D Structure
2D structure of Deguelin
CAS: 522-17-8
CID: 107935
Formula: C23H22O6
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.14163842
Monoisotopic Mass394.14163842
Topological Polar Surface Area63.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity674
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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