ISOVITEXIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII KTQ9R9MS0Q
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 MYXNWGACZJSMBT-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)cc4
InChI
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O10
Molecular Weight 432.38
AlogP 0.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 177.14
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 76.84
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 76.84

Cross References

Resources Reference
ChEMBL CHEMBL465360
FDA SRS KTQ9R9MS0Q
PubChem 162350
SureChEMBL SCHEMBL513620
ZINC ZINC04095704
CONTENTS