General Information of the Compound
Compound ID
CP0654610
Compound Name
Kuwanon A
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Structure
Formula
C25H24O6
Molecular Weight
420.461
Canonical SMILES
CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O
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InChI
InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3
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InChIKey
DBUNRZUFILGKHP-UHFFFAOYSA-N
Physicochemical Property
logP
5.2697
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
100.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 44258296
SID: 124342940
ChEMBL ID
CHEMBL1770312
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 10600 nM