1-[(4R,12R,13S,14S,19R,21S)-9,14-dihydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone
| Internal ID | 498baf23-016d-409c-9f41-0e42e5ab29d5 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | 1-[(4R,12R,13S,14S,19R,21S)-9,14-dihydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1C2C3C4CC5C2(CCN5CC4=CCOC3O)C6=C1C(=C(C=C6)OC)O |
| SMILES (Isomeric) | CC(=O)N1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCO[C@@H]3O)C6=C1C(=C(C=C6)OC)O |
| InChI | InChI=1S/C22H26N2O5/c1-11(25)24-18-14(3-4-15(28-2)19(18)26)22-6-7-23-10-12-5-8-29-21(27)17(20(22)24)13(12)9-16(22)23/h3-5,13,16-17,20-21,26-27H,6-10H2,1-2H3/t13-,16-,17-,20+,21-,22+/m0/s1 |
| InChI Key | BCKDRLNZTWKJHT-VFICGCBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 1-[(4R,12R,13S,14S,19R,21S)-9,14-dihydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/967e54a0-86ec-11ee-991a-a50a7438ea5e.jpg "2D Structure of 1-[(4R,12R,13S,14S,19R,21S)-9,14-dihydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone")
| 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 | 99.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.09% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.75% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.41% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.21% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.55% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.37% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.55% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.92% | 92.29% |
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.
| Strychnos potatorum |
| PubChem | 163002951 |
| LOTUS | LTS0230533 |
| wikiData | Q104923457 |