ISOLIQUIRITIGENIN

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Synonyms
Molecule Category Free-form
UNII B9CTI9GB8F
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DXDRHHKMWQZJHT-FPYGCLRLSA-N
Smiles Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1
InChI
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O4
Molecular Weight 256.25
AlogP 2.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 77.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 400 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 33000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33000 - - -
Mus musculus
- - - - 14.86
Rattus norvegicus
- 400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL129795
FDA SRS B9CTI9GB8F
PDB HCC
PubChem 638278
SureChEMBL SCHEMBL161168
ZINC ZINC03869608
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