1-Acetyl-17-methoxyaspidospermidine
| Internal ID | 6fef53c3-05de-41ee-acb0-d7dcaecde92f |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | 1-(12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone |
| SMILES (Canonical) | CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC=C5OC)C(=O)C |
| SMILES (Isomeric) | CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC=C5OC)C(=O)C |
| InChI | InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3 |
| InChI Key | ARQOGCYMPUOVHK-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C22H30N2O2 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.40 |
| DTXSID90871645 |
| ARQOGCYMPUOVHK-UHFFFAOYSA-N |
| 1-Acetyl-17-methoxyaspidospermidine # |
| 1-(17-Methoxyaspidospermidin-1-yl)ethan-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.45% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 88.97% | 94.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.07% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.69% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
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.
| Aspidosperma polyneuron |
| Aspidosperma quebracho-blanco |
| Vallesia glabra |
| PubChem | 579922 |
| LOTUS | LTS0214196 |
| wikiData | Q103816377 |