General Information of the Compound
Compound ID
CP0954385
Compound Name
rac-4-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl)cycloocta-1,3,5,7-tetraenecarboxylic acid
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Formula
C22H18O6
Molecular Weight
378.38
Canonical SMILES
CC(=O)CC(C1=C/C=C(C(=O)O)\C=C/C=C\1)c1c(O)c2ccccc2oc1=O
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InChI
InChI=1S/C22H18O6/c1-13(23)12-17(14-6-2-3-7-15(11-10-14)21(25)26)19-20(24)16-8-4-5-9-18(16)28-22(19)27/h2-11,17,24H,12H2,1H3,(H,25,26)/b3-2?,6-2-,7-3-,11-10?,14-6?,14-10+,15-7?,15-11+
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InChIKey
QXDYERXCHMYAAP-SSSVDTITSA-N
Physicochemical Property
logP
3.6247
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
104.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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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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: PT04413, Vitamin K epoxide reductase complex subunit 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1929 nM
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