[3,4,5-Triacetyloxy-6-[(19-acetyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl)oxy]oxan-2-yl]methyl acetate
| Internal ID | ad22d07c-8427-4c52-9594-49fa39955fc8 |
| Taxonomy | Alkaloids and derivatives > Camptothecins |
| IUPAC Name | [3,4,5-triacetyloxy-6-[(19-acetyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl)oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=C4C3=C2)OC(=O)C |
| SMILES (Isomeric) | CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=C4C3=C2)OC(=O)C |
| InChI | InChI=1S/C36H36N2O15/c1-7-36(53-20(6)43)24-12-26-29-21(13-38(26)33(44)23(24)14-47-35(36)45)11-22-25(37-29)9-8-10-27(22)51-34-32(50-19(5)42)31(49-18(4)41)30(48-17(3)40)28(52-34)15-46-16(2)39/h8-12,28,30-32,34H,7,13-15H2,1-6H3 |
| InChI Key | PTFWVXMQJAPDPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H36N2O15 |
| Molecular Weight | 736.70 g/mol |
| Exact Mass | 736.21156845 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[(19-acetyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl)oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1bbf0aa0-8727-11ee-a343-af535d199762.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[(19-acetyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl)oxy]oxan-2-yl]methyl acetate")
| 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 | 99.06% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.51% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.56% | 97.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.88% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.08% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.10% | 91.49% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.60% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.85% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.81% | 96.39% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.37% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.28% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.85% | 90.95% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.14% | 98.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.08% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
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.
| Ophiorrhiza pumila |
| PubChem | 85165658 |
| LOTUS | LTS0215355 |
| wikiData | Q105214619 |