1-[(1S,9S,12S,13S,19R)-12-ethyl-6,13-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
| Internal ID | d8658bf9-0967-4fc6-838b-e6a5df3dd0dc |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | 1-[(1S,9S,12S,13S,19R)-12-ethyl-6,13-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone |
| SMILES (Canonical) | CCC12CCC3C4(C1N(CCC2O)CC4)C5=C(N3C(=O)C)C(=CC=C5)O |
| SMILES (Isomeric) | CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC[C@@H]2O)CC4)C5=C(N3C(=O)C)C(=CC=C5)O |
| InChI | InChI=1S/C21H28N2O3/c1-3-20-9-7-16-21(10-12-22(19(20)21)11-8-17(20)26)14-5-4-6-15(25)18(14)23(16)13(2)24/h4-6,16-17,19,25-26H,3,7-12H2,1-2H3/t16-,17-,19-,20+,21-/m0/s1 |
| InChI Key | GLECKNNUNBFZHM-UGKANONSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28N2O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 64.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,9S,12S,13S,19R)-12-ethyl-6,13-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/8e2e2480-83a0-11ee-a920-9b8fff927282.jpg "2D Structure of 1-[(1S,9S,12S,13S,19R)-12-ethyl-6,13-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-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 | 98.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.27% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.02% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.84% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.07% | 93.04% |
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.
| Microplumeria anomala |
| PubChem | 162880073 |
| LOTUS | LTS0158866 |
| wikiData | Q105010847 |