Structure

InChI Key OJHZNMVJJKMFGX-RNWHKREASA-N
Smile COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C18H21NO3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,17-,18-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31NO11
Molecular Weight 485.49
AlogP 1.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 38.77
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 FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Low Back Pain 3 D017116 ClinicalTrials
Neuralgia 3 D009437 ClinicalTrials
Chronic Pain 3 D059350 ClinicalTrials
Rotator Cuff Injuries 2 D000070636 ClinicalTrials
Wounds and Injuries 2 D014947 ClinicalTrials
Osteoarthritis 2 D010003 ClinicalTrials
Substance-Related Disorders 1 D019966 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture
Mixture
Mixture
Mixture
Mixture
Mixture
Mixture
Mixture
Mixture
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
26.28
Psychiatric disorders
13.46
Nervous system disorders
13.35
Gastrointestinal disorders
12.56
Injury, poisoning and procedural complications
8.99
Cardiac disorders
4.17
Skin and subcutaneous tissue disorders
3.59
Respiratory, thoracic and mediastinal disorders
3.34
Vascular disorders
3.19
Musculoskeletal and connective tissue disorders
2.05

Cross References

Resources Reference
ChEMBL CHEMBL3989677
FDA SRS NO70W886KK
PubChem 23724881