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Small Molecules & Compound Libraries
Ligand families
Activin and Inhibin
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2,3-dihydroxybutanedioic acid;dihydrate , Opioid receptors; mu/kappa/delta agonist, CAS No.134156377, Opioid receptors; mu/kappa/delta agonist
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2,3-dihydroxybutanedioic acid;dihydrate , Opioid receptors; mu/kappa/delta agonist, CAS No.134156377, Opioid receptors; mu/kappa/delta agonist
Molecular Weight: 485.5
PubChem CID:
134156377
Basic Description
Synonyms
CHEMBL3989677
Action Type
AGONIST
Mechanism of action
Opioid receptors; mu/kappa/delta agonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Morphinans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Morphinans
Alternative Parents
Phenanthrenes and derivatives Isoquinolones and derivatives Tetralins Azaspirodecane derivatives Coumarans Anisoles Sugar acids and derivatives Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Aralkylamines Alkyl aryl ethers Piperidines Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Tetrahydrofurans Trialkylamines Secondary alcohols Ketones 1,2-diols Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
Morphinan - Phenanthrene - Isoquinolone - Tetralin - Azaspirodecane - Coumaran - Anisole - Aralkylamine - Sugar acid - Short-chain hydroxy acid - Beta-hydroxy acid - Alkyl aryl ether - Fatty acid - Benzenoid - Piperidine - Monosaccharide - Hydroxy acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Tetrahydrofuran - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketone - 1,2-diol - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2,3-dihydroxybutanedioic acid;dihydrate
INCHI
InChI=1S/C18H21NO3.C4H6O6.2H2O/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);2*1H2/t11-,12+,17-,18-;;;/m0.../s1
InChIKey
IUAXSWPNEQYKDR-GXTZACRKSA-N
Smiles
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O.O.O
Isomeric SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O.O.O
PubChem CID
134156377
Molecular Weight
485.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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