Morphinone , CAS No.467-02-7

CAS: 467-02-7 Cat. No.: M668938 Molecular Weight: 283.32 EC Number: 207-384-0 PubChem CID: 5459823

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

Storage

Room temperature

Specifications

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

Storage

Room temperature

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)C=C4
• 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
• InChIKey: PFBSOANQDDTNGJ-YNHQPCIGSA-N
• 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
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Morphinans

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

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