General Information of the Compound
Compound ID
CP0538293
Compound Name
2-(3,7-dimethyloct-6-enoxy)-4-methyl-2H-furan-5-one
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Structure
Formula
C15H24O3
Molecular Weight
252.354
Canonical SMILES
CC(CCOC1OC(=O)C(C)=C1)CCC=C(C)C
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InChI
InChI=1S/C15H24O3/c1-11(2)6-5-7-12(3)8-9-17-14-10-13(4)15(16)18-14/h6,10,12,14H,5,7-9H2,1-4H3
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InChIKey
RPIYVGXHNAPROE-UHFFFAOYSA-N
Physicochemical Property
logP
3.6048
Rotatable Bonds
7
Heavy Atom Count
18
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 155518477
ChEMBL ID
CHEMBL4446851
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 = 22800 nM
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