Methyl 12-(1-hydroxyethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 8b478bab-b7dc-45c7-b463-dd20e6889fdc |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl 12-(1-hydroxyethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O |
| SMILES (Isomeric) | CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O |
| InChI | InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3 |
| InChI Key | BKMGDPNQILJWLI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.30 |
| MEGxp0_001511 |
| NCGC00385305-01 |
| Q15425824 |
![2D Structure of Methyl 12-(1-hydroxyethyl)-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/2023/11/81eea1c0-8430-11ee-b5f4-c5c72cca9eba.jpg "2D Structure of Methyl 12-(1-hydroxyethyl)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.99% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.52% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 92.80% | 89.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.62% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.42% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.49% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.93% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.92% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.86% | 92.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.48% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.96% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.18% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.51% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.61% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.33% | 97.09% |
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.
| Catharanthus roseus |
| PubChem | 4491164 |
| LOTUS | LTS0223810 |
| wikiData | Q104937685 |