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Morphinone , CAS No.467-02-7
Basic Description
Synonyms
Morphinone | 28MBK63MAW | CHEBI:16315 | Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one | (4R,4aR,7aR,12bS)-9-Hydroxy-3-methyl-2,3,4,4a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one | EINECS 207-384-0 | UNII-28MBK63MAW | (5
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 Coumarans Cyclohexenones Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Morphinan - Phenanthrene - Isoquinolone - Tetralin - Coumaran - Cyclohexenone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organopnictogen compound - 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
Isoquinoline alkaloids
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
INCHI
InChI=1S/C17H17NO3/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/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1
InChIKey
PFBSOANQDDTNGJ-YNHQPCIGSA-N
Smiles
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)C=C4
Isomeric SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4
PubChem CID
5459823
Molecular Weight
283.32
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
283.320 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
283.121 Da
Monoisotopic Mass
283.121 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
532.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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