Catharanthamine
| Internal ID | 6a5722c6-4da0-4b59-9d1a-f4c17448b902 |
| Taxonomy | Alkaloids and derivatives > Vinca alkaloids |
| IUPAC Name | methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate |
| SMILES (Canonical) | CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 |
| SMILES (Isomeric) | CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 |
| InChI | InChI=1S/C46H56N4O9/c1-8-42-23-27-24-49(25-42)19-15-29-28-13-10-11-14-32(28)47-35(29)45(36(27)59-42,40(52)56-6)31-21-30-33(22-34(31)55-5)48(4)38-44(30)17-20-50-18-12-16-43(9-2,37(44)50)39(58-26(3)51)46(38,54)41(53)57-7/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3 |
| InChI Key | KMWVJRBQGMUMID-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H56N4O9 |
| Molecular Weight | 809.00 g/mol |
| Exact Mass | 808.40472938 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.70 |
| 78779-58-5 |
| methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate |
| NSC 304422 |
| Vincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)- |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.13% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 94.60% | 95.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.01% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 89.17% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.93% | 92.62% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.91% | 90.95% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 86.57% | 98.44% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.71% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.96% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.73% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.89% | 89.50% |
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 | 156951 |
| LOTUS | LTS0198640 |
| wikiData | Q105143240 |