Structure

InChI Key WVLOADHCBXTIJK-YNHQPCIGSA-N
Smiles CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19NO3
Molecular Weight 285.34
AlogP 1.63
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.6-11 - - 0.28-38 -

Related Entries

Cross References

Resources Reference
ChEBI 5790
ChEMBL CHEMBL398707
DrugBank DB00327
DrugCentral 1393
FDA SRS Q812464R06
Human Metabolome Database HMDB0014472
Guide to Pharmacology 7082
KEGG C07042
PharmGKB PA449918
PubChem 5284570
SureChEMBL SCHEMBL2255
ZINC ZINC000000402954