Thebainone
| Internal ID | be1a2acc-aefa-4f4b-8722-35ac7d6d0630 |
| Taxonomy | Alkaloids and derivatives > Morphinans |
| IUPAC Name | (1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| SMILES (Canonical) | CN1CCC23CC(=O)C=CC2C1CC4=C3C(=C(C=C4)OC)O |
| SMILES (Isomeric) | CN1CC[C@]23CC(=O)C=C[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O |
| InChI | InChI=1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+,18-/m0/s1 |
| InChI Key | SLJDAVMWFVYEFI-IYOUNJFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21NO3 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.00 |
| Thebainone A |
| 467-98-1 |
| UNII-410TP47E6I |
| 410TP47E6I |
| (1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| (-)-Thebainone A |
| 7,8-Didehydro-4-hydroxy-3-methoxy-17-methylmorphinan-6-one |
| THEBAINONE [MI] |
| SCHEMBL8819854 |
| DTXSID30871649 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.01% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.95% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.85% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.89% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.10% | 91.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.61% | 91.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.04% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.93% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.30% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.43% | 89.62% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.42% | 85.83% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.90% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.46% | 90.71% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.38% | 98.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.04% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Papaver somniferum |
| PubChem | 11055653 |
| LOTUS | LTS0196411 |
| wikiData | Q27258369 |