methyl (1R,12R,19R)-12-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 2f230550-801a-4d35-8fa2-203d72772f0c |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl (1R,12R,19R)-12-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | COC(=O)C1=C2C3(CCN4C3C(C1)(CCC4)C(=O)CO)C5=CC=CC=C5N2 |
| SMILES (Isomeric) | COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@](C1)(CCC4)C(=O)CO)C5=CC=CC=C5N2 |
| InChI | InChI=1S/C21H24N2O4/c1-27-18(26)13-11-20(16(25)12-24)7-4-9-23-10-8-21(19(20)23)14-5-2-3-6-15(14)22-17(13)21/h2-3,5-6,19,22,24H,4,7-12H2,1H3/t19-,20-,21-/m0/s1 |
| InChI Key | MYQDASJUFYICEH-ACRUOGEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12R,19R)-12-(2-hydroxyacetyl)-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/2023/11/1af9f8e0-861e-11ee-966b-69d7c20d2cae.jpg "2D Structure of methyl (1R,12R,19R)-12-(2-hydroxyacetyl)-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 | 99.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.51% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 91.91% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.12% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.11% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.76% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.58% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.68% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.04% | 82.69% |
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 trichophyllus |
| PubChem | 101277329 |
| LOTUS | LTS0181037 |
| wikiData | Q105175112 |