ASTRAGALIN

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Synonyms
Molecule Category Free-form
UNII APM8UQ3Z9O
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 JPUKWEQWGBDDQB-QSOFNFLRSA-N
Smiles OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O11
Molecular Weight 448.38
AlogP -0.06
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 186.37
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 18.01

Cross References

Resources Reference
ChEMBL CHEMBL233930
FDA SRS APM8UQ3Z9O
PubChem 5282102
SureChEMBL SCHEMBL23897
ZINC ZINC04102435
CONTENTS