Methyl 17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
| Internal ID | a6a31c28-9dc9-47f0-91d2-73b4057e5f32 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl 17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| SMILES (Canonical) | COC(=O)C1(C(C23CCC14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O)O |
| SMILES (Isomeric) | COC(=O)C1(C(C23CCC14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O)O |
| InChI | InChI=1S/C21H24N2O4/c1-27-17(25)21(26)16(24)18-7-4-11-23-12-10-19(15(18)23)13-5-2-3-6-14(13)22-20(19,21)9-8-18/h2-7,15-16,22,24,26H,8-12H2,1H3 |
| InChI Key | CSEDGMWEUVRNCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of Methyl 17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dc9b67a0-86bf-11ee-b6d5-f3de725091d2.jpg "2D Structure of Methyl 17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-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 | 98.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.34% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.78% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 88.24% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.48% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.38% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.28% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.41% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.24% | 94.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.99% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
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 |
| Kopsia teoi |
| PubChem | 162915868 |
| LOTUS | LTS0080943 |
| wikiData | Q104969109 |