General Information of the Compound
Compound ID
CP0536379
Compound Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(4-methylphenyl)-4-oxobut-2-enoate
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Structure
Formula
C27H24O7
Molecular Weight
460.482
Canonical SMILES
CC(C)=CC[C@@H](OC(=O)\C=C/C(=O)c1ccc(C)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
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InChI
InChI=1S/C27H24O7/c1-15(2)4-12-23(34-24(32)13-11-19(28)17-7-5-16(3)6-8-17)18-14-22(31)25-20(29)9-10-21(30)26(25)27(18)33/h4-11,13-14,23,29-30H,12H2,1-3H3/b13-11-/t23-/m1/s1
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InChIKey
QYCGSVUGPNGYQQ-GQZPPLQUSA-N
Physicochemical Property
logP
4.41882
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
117.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 155554594
ChEMBL ID
CHEMBL4557993
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 45.2 nM
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   LI
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   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000145 NCI-H460 Homo sapiens (Human)  1
1
IC50 = 11430 nM
   TI
   LI
   LO
   TS