Dimethyl 17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate
| Internal ID | 505b9f52-a747-4cac-baa7-9c907834ed7f |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl 17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1N(C34C25CCN6C5C(CC3)(C=CC6=O)C(C4(C(=O)OC)O)O)C(=O)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1N(C34C25CCN6C5C(CC3)(C=CC6=O)C(C4(C(=O)OC)O)O)C(=O)OC |
| InChI | InChI=1S/C24H26N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-10-9-21(18(28)24(23,31)19(29)33-2)8-7-15(27)25-12-11-22(13,23)17(21)25/h4-8,17-18,28,31H,9-12H2,1-3H3 |
| InChI Key | OMLGWPFZAAVCBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26N2O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of Dimethyl 17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3b5f00f0-83d4-11ee-81aa-c569a5f96b13.jpg "2D Structure of Dimethyl 17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate")
| 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 | 98.69% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.81% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.71% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.14% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.65% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.46% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 87.24% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.75% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.70% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.64% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.00% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.30% | 91.07% |
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.
| Kopsia singapurensis |
| PubChem | 85380080 |
| LOTUS | LTS0172499 |
| wikiData | Q105194377 |