General Information of the Compound
Compound ID
CP0499763
Compound Name
2,2',5,5'-tetramethoxy-3,4,3',4'-bi-methylenedioxy-6,6'-dimethylbiphenyl
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Structure
Formula
C20H22O8
Molecular Weight
390.388
Canonical SMILES
COc1c2OCOc2c(OC)c(c1C)-c1c(C)c(OC)c2OCOc2c1OC
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InChI
InChI=1S/C20H22O8/c1-9-11(15(23-5)19-17(13(9)21-3)25-7-27-19)12-10(2)14(22-4)18-20(16(12)24-6)28-8-26-18/h7-8H2,1-6H3
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InChIKey
HNKLCRIFLSAYAM-UHFFFAOYSA-N
Physicochemical Property
logP
3.46224
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
73.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 387978
SID: 163679496
ChEMBL ID
CHEMBL229509
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: PT01718, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000214 BV-2 Mus musculus (Mouse)  1
1
IC50 = 16200 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
ED50 > 51230.82046 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
ED50 > 51230.82046 nM
   TI
   LI
   LO
   TS