methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
| Internal ID | 26374bb9-6b98-468f-bf94-87d73667cc08 |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
| SMILES (Canonical) | CCC12CC(=C3C4(C1N(CC4)C(=O)C=C2)C5=CC=CC=C5N3)C(=O)OC |
| SMILES (Isomeric) | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)C=C2)C5=CC=CC=C5N3)C(=O)OC |
| InChI | InChI=1S/C21H22N2O3/c1-3-20-9-8-16(24)23-11-10-21(19(20)23)14-6-4-5-7-15(14)22-17(21)13(12-20)18(25)26-2/h4-9,19,22H,3,10-12H2,1-2H3/t19-,20-,21-/m0/s1 |
| InChI Key | GQTPVPFEACGBJK-ACRUOGEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d0f5f420-8573-11ee-b65b-515f3c92c653.jpg "2D Structure of methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate")
| 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 | 98.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.77% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.46% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.33% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.49% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.31% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.30% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.13% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.04% | 93.03% |
| CHEMBL240 | Q12809 | HERG | 85.37% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.41% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.41% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.68% | 92.67% |
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.
| Amsonia elliptica |
| Tabernaemontana coffeoides |
| Tabernaemontana cymosa |
| Tabernaemontana grandiflora |
| PubChem | 10915101 |
| LOTUS | LTS0165875 |
| wikiData | Q105015571 |