General Information of the Compound
Compound ID
CP0451243
Compound Name
Sm13
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Structure
Formula
C14H10O4
Molecular Weight
242.23
Canonical SMILES
Cc1cccc2c1oc1cc(O)cc(O)c1c2=O
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InChI
InChI=1S/C14H10O4/c1-7-3-2-4-9-13(17)12-10(16)5-8(15)6-11(12)18-14(7)9/h2-6,15-16H,1H3
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InChIKey
KRVDRUAUZUPZQV-UHFFFAOYSA-N
Physicochemical Property
logP
2.66582
Rotatable Bonds
0
Heavy Atom Count
18
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 6217392
ChEMBL ID
CHEMBL4557464
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 = 30000 nM
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