General Information of the Compound
Compound ID
CP0304396
Compound Name
OROXYLIN A
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Structure
Formula
C16H12O5
Molecular Weight
284.267
Canonical SMILES
COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
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InChI
InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
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InChIKey
LKOJGSWUMISDOF-UHFFFAOYSA-N
CAS
480-11-5
Physicochemical Property
logP
2.8798
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 5320315
SID: 14799799
ChEMBL ID
CHEMBL183513
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: PT06362, Cyclic AMP-responsive element-binding protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
AC50 = 2200 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000220 KB Homo sapiens (Human)  2
1
IC50 = 16100 nM
   TI
   LI
   LO
   TS
2
IC50 = 31100 nM
   TI
   LI
   LO
   TS