methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
| Internal ID | f2e5161d-1dbe-4384-bea6-06bc996b8ad9 |
| Taxonomy | Alkaloids and derivatives > Vinca alkaloids |
| IUPAC Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate |
| SMILES (Canonical) | CCC12CCCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C |
| SMILES (Isomeric) | CC[C@@]12CCCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@](CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C |
| InChI | InChI=1S/C46H60N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-11,13-14,21-22,28,37-39,47,54-55H,8-9,12,15-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 |
| InChI Key | CWRJYPJHZKVJAX-CFWMRBGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H60N4O9 |
| Molecular Weight | 813.00 g/mol |
| Exact Mass | 812.43602950 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bc412d20-8698-11ee-b638-07876f6e2b0f.jpg "2D Structure of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-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 | 99.83% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.50% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.06% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.09% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.23% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 96.21% | 95.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.88% | 91.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.45% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.55% | 95.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.52% | 97.93% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 91.62% | 90.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.95% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.93% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.60% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.03% | 95.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.97% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.02% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 82.62% | 98.44% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.68% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.54% | 96.39% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.48% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 80.16% | 89.76% |
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 | 42632433 |
| LOTUS | LTS0268057 |
| wikiData | Q104971472 |