(12R,16R,17S,18S)-11-(2-hydroxyacetyl)-16-methyl-15-oxa-1,11-diazapentacyclo[15.3.1.04,12.05,10.013,18]henicosa-5,7,9,13-tetraen-20-one
| Internal ID | 6dfe6876-05b5-435e-9568-8932cc87a7ab |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (12R,16R,17S,18S)-11-(2-hydroxyacetyl)-16-methyl-15-oxa-1,11-diazapentacyclo[15.3.1.04,12.05,10.013,18]henicosa-5,7,9,13-tetraen-20-one |
| SMILES (Canonical) | CC1C2CN3CCC4C(C(=CO1)C2CC3=O)N(C5=CC=CC=C45)C(=O)CO |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CN3CCC4[C@H](C(=CO1)[C@H]2CC3=O)N(C5=CC=CC=C45)C(=O)CO |
| InChI | InChI=1S/C21H24N2O4/c1-12-16-9-22-7-6-14-13-4-2-3-5-18(13)23(20(26)10-24)21(14)17(11-27-12)15(16)8-19(22)25/h2-5,11-12,14-16,21,24H,6-10H2,1H3/t12-,14?,15+,16+,21-/m1/s1 |
| InChI Key | XQPCDDIHKJBKES-NXGSAQOPSA-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) | 70.10 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (12R,16R,17S,18S)-11-(2-hydroxyacetyl)-16-methyl-15-oxa-1,11-diazapentacyclo[15.3.1.04,12.05,10.013,18]henicosa-5,7,9,13-tetraen-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/bfc35690-8675-11ee-9da0-d782fd15c7e3.jpg "2D Structure of (12R,16R,17S,18S)-11-(2-hydroxyacetyl)-16-methyl-15-oxa-1,11-diazapentacyclo[15.3.1.04,12.05,10.013,18]henicosa-5,7,9,13-tetraen-20-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.71% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.16% | 95.51% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.30% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.29% | 98.46% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.01% | 93.65% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.01% | 91.43% |
| CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.20% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.25% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
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 henningsii |
| PubChem | 101615147 |
| LOTUS | LTS0066767 |
| wikiData | Q105339938 |