HYPEROSIDE

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Synonyms
Molecule Category Free-form
UNII 8O1CR18L82
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 OVSQVDMCBVZWGM-DTGCRPNFSA-N
Smiles OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O12
Molecular Weight 464.38
AlogP -0.3
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 206.59
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 14.23

Cross References

Resources Reference
ChEMBL CHEMBL251254
FDA SRS 8O1CR18L82
PDB J6O
PubChem 5281643
SureChEMBL SCHEMBL1250514
ZINC ZINC03973253
CONTENTS