General Information of the Compound
Compound ID
CP0476567
Compound Name
(E)-3-(furan-2-yl)-1-[5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,4-dihydroxyphenyl]prop-2-en-1-one
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Structure
Formula
C20H14O6
Molecular Weight
350.326
Canonical SMILES
Oc1cc(O)c(cc1C(=O)\C=C\c1ccco1)C(=O)\C=C\c1ccco1
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InChI
InChI=1S/C20H14O6/c21-17(7-5-13-3-1-9-25-13)15-11-16(20(24)12-19(15)23)18(22)8-6-14-4-2-10-26-14/h1-12,23-24H/b7-5+,8-6+
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InChIKey
MCLWASDUFLZLDF-KQQUZDAGSA-N
Physicochemical Property
logP
4.076
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
100.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 14343730
SID: 163622046
ChEMBL ID
CHEMBL1928928
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 = 4000 nM
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