General Information of the Compound
Compound ID
CP0533932
Compound Name
Sm11
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Structure
Formula
C15H14O5
Molecular Weight
274.272
Canonical SMILES
COc1ccc(OCC(=O)c2ccc(O)cc2O)cc1
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InChI
InChI=1S/C15H14O5/c1-19-11-3-5-12(6-4-11)20-9-15(18)13-7-2-10(16)8-14(13)17/h2-8,16-17H,9H2,1H3
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InChIKey
GJESQJQIJJOFBG-UHFFFAOYSA-N
CAS
121361-55-5
Physicochemical Property
logP
2.3681
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
75.99
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 729354
ChEMBL ID
CHEMBL4457123
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: PT06896, Transcription factor SOX-18
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 50000 nM
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