General Information of the Compound
Compound ID
CP0423960
Compound Name
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C23H24O6
Molecular Weight
396.439
Canonical SMILES
COc1cc(\C=C\C(=O)c2ccc3OC(C)(C)C=Cc3c2O)cc(OC)c1OC
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InChI
InChI=1S/C23H24O6/c1-23(2)11-10-16-18(29-23)9-7-15(21(16)25)17(24)8-6-14-12-19(26-3)22(28-5)20(13-14)27-4/h6-13,25H,1-5H3/b8-6+
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InChIKey
OATNGAGGUUMTSY-SOFGYWHQSA-N
Physicochemical Property
logP
4.4983
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
74.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 66571756
SID: 152229539
ChEMBL ID
CHEMBL2043074
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
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 6200 nM
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