ISOORIENTIN

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Synonyms
Molecule Category Free-form
UNII A37342TIX1
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 ODBRNZZJSYPIDI-VJXVFPJBSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
InChI
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O11
Molecular Weight 448.38
AlogP -0.22
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 3.0
Polar Surface Area 197.36
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1910 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1910 - - -

Cross References

Resources Reference
ChEMBL CHEMBL239559
FDA SRS A37342TIX1
PDB H9R
PubChem 114776
SureChEMBL SCHEMBL23761
CONTENTS