Codeinone
PubChem CID: 5459910
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| Compound Synonyms | Codeinone, 6-Codeinone, 467-13-0, 6-Oxocodeine, UNII-22B5AW0ANN, EINECS 207-386-1, (5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one, BRN 0094188, 22B5AW0ANN, CHEBI:18399, 4-27-00-03599 (Beilstein Handbook Reference), DTXSID70196909, Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha)-, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one, CODEINE MONOHYDRATE IMPURITY I [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY I [EP IMPURITY], CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY I [EP IMPURITY], HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY E [EP IMPURITY], Codeinone (1.0mg/ml in Acetonitrile), MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYL-, (5.ALPHA.)-, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5.ALPHA.-EPOXY-3-METHOXY-17-METHYL-, (-)-Codeinone, CODEINE MONOHYDRATE IMPURITY I (EP IMPURITY), CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY I (EP IMPURITY), CODEINE PHOSPHATE HEMIHYDRATE IMPURITY I (EP IMPURITY), HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY E (EP IMPURITY), (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-one, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-one, (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one, 4,5alpha-epoxy-3-methoxy-17-methylmorphin-7-ene-6-one, SCHEMBL100655, CHEMBL257627, DTXCID60119400, XYYVYLMBEZUESM-CMKMFDCUSA-N, FC16660, DB-243292, C06171, Q4918787, 7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6-one, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha)-(9CI), MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYL-, (5ALPHA)-, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5ALPHA-EPOXY-3-METHOXY-17-METHYL-, (5a)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-morphinan-6-one, 7,8-Didehydro-4,5a-epoxy-3-methoxy-17-methyl-morphinan-6-one, (-)-Co deinone, 935-619-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC24C1CC1CCCC(C3)C14 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=CC%10=O))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P35372 |
| Iupac Name | (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT145 |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYYVYLMBEZUESM-CMKMFDCUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.124 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.997 |
| Synonyms | codeinone |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O, CN(C)C, cOC |
| Compound Name | Codeinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2054129818181822 |
| 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 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all