General Information of the Compound
Compound ID
CP0897674
Compound Name
codeinone
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Synonyms
(-)-Codeinone
(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one
22B5AW0ANN
3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one
467-13-0
6-Codeinone
6-Oxocodeine
7,8-Didehydro-4,5
A-epoxy-3-methoxy-17-methyl-morphinan-6-one
API0000487
BRN 0094188
C06171
CHEBI:18399
CHEMBL257627
CODEINONE
Codeinone
DTXSID70196909
EINECS 207-386-1
LS-92114
Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-
SCHEMBL100655
UNII-22B5AW0ANN
XYYVYLMBEZUESM-CMKMFDCUSA-N
ZINC4097036
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Structure
Formula
C18H19NO3
Molecular Weight
297.354
Canonical SMILES
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
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InChI
InChI=1S/C18H19NO3/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/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
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InChIKey
XYYVYLMBEZUESM-CMKMFDCUSA-N
CAS
467-13-0
Physicochemical Property
logP
1.7093
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5459910
SID: 16206535
ChEMBL ID
CHEMBL257627
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01515, Mu-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 294 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 459 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CODEINONE )
Drug Name CODEINONE
Target(s)
Opioid receptor mu (MOP)
 Target Info 
Inhibitor