methyl (15S,17S,19S)-15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
| Internal ID | ffce7fa5-f997-4d4d-a4f2-115d01adf941 |
| Taxonomy | Alkaloids and derivatives > Eburnan-type alkaloids |
| IUPAC Name | methyl (15S,17S,19S)-15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate |
| SMILES (Canonical) | CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)OC |
| SMILES (Isomeric) | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)OC |
| InChI | InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3/t19-,21+,22+/m1/s1 |
| InChI Key | QMSXPSURJTUZMP-HJNYFJLDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 2.80 |
| 4752-37-8 |
| DTXSID901099186 |
| 1H-Indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylic acid, 13a-ethyl-2,3,5,6,12,13,13a,13b-octahydro-12-hydroxy-9-methoxy-, methyl ester, (12S,13aS,13bS)- |
![2D Structure of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3264de40-8637-11ee-894e-438a392d749a.jpg "2D Structure of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-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 | 98.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.17% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.64% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.96% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.62% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.72% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.18% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.15% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.65% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.04% | 85.14% |
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.
| Vinca erecta |
| PubChem | 12444841 |
| LOTUS | LTS0189897 |
| wikiData | Q104252001 |