General Information of the Compound
Compound ID
CP0555139
Compound Name
4-methyl-2-[(E)-[(1S,5R)-4-methyl-3-oxo-1-propan-2-yl-2-bicyclo[3.1.0]hexanylidene]methoxy]-2H-furan-5-one
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Structure
Formula
C16H20O4
Molecular Weight
276.332
Canonical SMILES
CC(C)[C@@]12C[C@@H]1C(C)C(=O)\C2=C\OC1OC(=O)C(C)=C1
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InChI
InChI=1S/C16H20O4/c1-8(2)16-6-11(16)10(4)14(17)12(16)7-19-13-5-9(3)15(18)20-13/h5,7-8,10-11,13H,6H2,1-4H3/b12-7-/t10?,11-,13?,16+/m1/s1
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InChIKey
CCNBEWRGXAAFLT-ITSKXREKSA-N
Physicochemical Property
logP
2.5972
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
52.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 155530251
ChEMBL ID
CHEMBL4463983
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04367, Nuclear factor erythroid 2-related factor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000965 HaCaT-ARE-Luc Homo sapiens (Human)  1
1
EC50 = 1900 nM
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