9,13,14-Trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
| Internal ID | b03332c6-fa54-47bf-94b7-93d592ddb7a4 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | 9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| SMILES (Canonical) | CC1C2C(NC(=O)C23C(C=C(CCCC(=O)CC(C3=O)SC)C)C=C1C)CC(C)C |
| SMILES (Isomeric) | CC1C2C(NC(=O)C23C(C=C(CCCC(=O)CC(C3=O)SC)C)C=C1C)CC(C)C |
| InChI | InChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29) |
| InChI Key | SKBNNAZECLMWGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H37NO3S |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.24941522 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 9,13,14-Trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/a297ab00-86f7-11ee-9058-bbd5d9a7f543.jpg "2D Structure of 9,13,14-Trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione")
| 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 | 97.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.06% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.64% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.37% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.99% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.87% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.80% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.72% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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.
| There are no matching plants. |
| PubChem | 162878707 |
| LOTUS | LTS0122615 |
| wikiData | Q104197373 |