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Effusanin E

CAT: 0013-GTR19221918Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221918Size:5 mg
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Description
Effusanin E is a bioactive small molecule with demonstrated antibacterial and anti-cancer properties. Research indicates it inhibits proliferation and induces apoptosis in nasopharyngeal carcinoma (NPC) cells in vitro by suppressing NF-κB (p50/p65) to downregulate COX-2 expression.
CAS Number
76470-15-0
Field of Research
Cell Biology, Epigenetics & Chromatin, Immunology & Inflammation, Infectious Disease & Virology, Molecular Biology, Neuroscience, Protein Biochemistry, Signal Transduction
Smiles
[H][C@@]12C[C@@]3 (C (=O) C1=C) [C@@] ([H]) ([C@H] (O) C2) [C@@]12CO[C@]3 (O) [C@@H] (O) [C@]1 ([H]) C (C) (C) CC[C@@H]2O
Molecular Formula
C20H28O6
Molecular Weight
364.438
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Effusanin E

Effusanin E has been reported in Isodon effusus, Isodon oresbius, and other organisms with data available.

CAS Number76470-15-0
PubChem CID24721137
IUPAC Name(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Molecular FormulaC20H28O6
Molecular Weight364.4
XLogP-0.1
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity717
SMILES
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
InChI
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,18+,19+,20-/m1/s1
InChIKey
HLVWYILWVYNUAJ-LBQBBFOZSA-N
Chemical Structure
2D Structure
2D structure of Effusanin E
CAS: 76470-15-0
CID: 24721137
Formula: C20H28O6
MW: 364.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.4
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass364.18858861
Monoisotopic Mass364.18858861
Topological Polar Surface Area107 Ų
Heavy Atom Count26
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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