methyl (1R,12R,19R)-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 727c2f80-dafb-4a83-a8a2-746aaeb4b4ee |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl (1R,12R,19R)-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17-,24+,25+,26+/m1/s1 |
| InChI Key | JJCJKGZUGDPHMN-XRNKBYASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H32N2O4 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 4.40 |
| 7222-35-7 |
| HY-N8315 |
| AKOS040761654 |
| CS-0143034 |
![2D Structure of methyl (1R,12R,19R)-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d6b260e0-8322-11ee-8196-0383cec041da.jpg "2D Structure of methyl (1R,12R,19R)-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.55% | 85.14% |
| CHEMBL240 | Q12809 | HERG | 94.99% | 89.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.64% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.14% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.00% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.94% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.35% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 87.54% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.53% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.26% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.91% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.64% | 91.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.43% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.31% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
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.
| Alstonia venenata |
| PubChem | 134714947 |
| LOTUS | LTS0079133 |
| wikiData | Q105129550 |