Structure

InChI Key REJWPZYIFAQSIK-FFHNEAJVSA-N
Smile COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O=S(=O)(O)O
InChI
InChI=1S/C18H21NO3.H2O4S/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;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H50N2O13S
Molecular Weight 750.86
AlogP 1.5
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

Pharmacology

Action Mechanism of Action Reference
AGONIST Opioid receptors; mu/kappa/delta agonist PubMed PubMed Wikipedia Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 4 D010146 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Immune system disorders
19.88
Psychiatric disorders
15.36
Gastrointestinal disorders
12.65
Injury, poisoning and procedural complications
12.35
General disorders and administration site conditions
8.66
Skin and subcutaneous tissue disorders
7.3
Nervous system disorders
6.48
Respiratory, thoracic and mediastinal disorders
4.52
Cardiac disorders
4.22
Vascular disorders
2.41

Cross References

Resources Reference
ChEMBL CHEMBL4297091
EPA CompTox DTXSID50218658
FDA SRS 11QV9BS0CB
PubChem 21155870
SureChEMBL SCHEMBL3047133