Structure

InChI Key RBOXVHNMENFORY-DNJOTXNNSA-N
Smiles COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChI
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23NO3
Molecular Weight 301.39
AlogP 1.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.93
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Displacement of [3H]U-69593 from kappa opioid receptor in CHO cells at 10 uM after 120 mins relative to control Cricetulus griseus 51.0 %
Displacement of [3H]U-69593 from kappa opioid receptor in CHO cells at 1 uM after 120 mins relative to control Cricetulus griseus 4.0 %
Displacement of [3H]DADLE from delta opioid receptor in CHO cells at 1 uM after 120 mins relative to control Cricetulus griseus 7.0 %
Displacement of [3H]DADLE from delta opioid receptor in CHO cells at 10 uM after 120 mins relative to control Cricetulus griseus 24.0 %
Displacement of [3H]diprenorphine from mu opioid receptor in HEK293 cells at 10 uM after 120 mins relative to control Homo sapiens 40.0 %
Displacement of [3H]diprenorphine from mu opioid receptor in HEK293 cells at 1 uM after 120 mins relative to control Homo sapiens 17.0 %
Inhibition of UDP-glucuronosyltransferase in Sprague-Dawley rat liver microsomes assessed as morphine conversion to M3G up to 50 uM after 30 mins by HPLC analysis relative to control Rattus norvegicus 40.0 %

Related Entries

Environmental Exposure

Countries
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia

Cross References

Resources Reference
ChEBI 135276
ChEMBL CHEMBL1595
DrugBank DB01551
DrugCentral 886
FDA SRS N9I9HDB855
Guide to Pharmacology 7594
PubChem 5284543
SureChEMBL SCHEMBL24607
ZINC ZINC000004215736