Dimethyl 15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
| Internal ID | 5051298a-5d9b-4a6b-85ee-7e143b8bbbd4 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl 15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1(C(C23CCC14C5(C2N(CCC3O)CC5)C6=CC=CC=C6N4C(=O)OC)O)O |
| SMILES (Isomeric) | COC(=O)C1(C(C23CCC14C5(C2N(CCC3O)CC5)C6=CC=CC=C6N4C(=O)OC)O)O |
| InChI | InChI=1S/C23H28N2O7/c1-31-18(28)23(30)17(27)20-8-9-22(23)21(10-12-24(16(20)21)11-7-15(20)26)13-5-3-4-6-14(13)25(22)19(29)32-2/h3-6,15-17,26-27,30H,7-12H2,1-2H3 |
| InChI Key | IICJDWBFZMYHKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.18965124 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of Dimethyl 15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cde96c00-8838-11ee-816d-5536340c42d9.jpg "2D Structure of Dimethyl 15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 91.44% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.21% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.73% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.26% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.58% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.35% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.25% | 82.69% |
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 | 73113102 |
| LOTUS | LTS0084729 |
| wikiData | Q105113407 |