methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
| Internal ID | 9ef0d682-7635-4320-84cf-d5712f96b4a3 |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-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(C=C2)C5=CC6(CC(=C7C8(C6N(C5)CC8)C9=CC=CC=C9N7)C(=O)OC)CC)C1=CC=CC=C1N3)C(=O)OC |
| SMILES (Isomeric) | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H](C=C2)C5=C[C@]6(CC(=C7[C@@]8([C@H]6N(C5)CC8)C9=CC=CC=C9N7)C(=O)OC)CC)C1=CC=CC=C1N3)C(=O)OC |
| InChI | InChI=1S/C42H46N4O4/c1-5-39-16-15-32(46-20-18-42(38(39)46)29-12-8-10-14-31(29)44-34(42)26(22-39)35(47)49-3)25-21-40(6-2)23-27(36(48)50-4)33-41(17-19-45(24-25)37(40)41)28-11-7-9-13-30(28)43-33/h7-16,21,32,37-38,43-44H,5-6,17-20,22-24H2,1-4H3/t32-,37+,38+,39+,40+,41+,42+/m1/s1 |
| InChI Key | UAMRAMXGKGINMS-QCYHINBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H46N4O4 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 670.35190596 g/mol |
| Topological Polar Surface Area (TPSA) | 83.10 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-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/2023/11/632eef40-86b7-11ee-a7a0-2b20b02ad33b.jpg "2D Structure of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-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 | 99.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.47% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.30% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.80% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.31% | 89.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.46% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.13% | 91.07% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.89% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.70% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.20% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.54% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.17% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.59% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.41% | 92.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.31% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.22% | 90.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.95% | 98.59% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.20% | 95.83% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.07% | 96.47% |
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.
| Voacanga africana |
| PubChem | 14463020 |
| LOTUS | LTS0190417 |
| wikiData | Q105268923 |