(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydro-1H-benzo[f]indole-2,8-dione
| Internal ID | aa32c104-3ff8-407a-8c32-b09067748c4f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydro-1H-benzo[f]indole-2,8-dione |
| SMILES (Canonical) | CC1CCC(=O)C2C1(CC3=C(C(=O)NC3(C2)OC)C)C |
| SMILES (Isomeric) | C[C@H]1CCC(=O)C2[C@@]1(CC3=C(C(=O)N[C@@]3(C2)OC)C)C |
| InChI | InChI=1S/C16H23NO3/c1-9-5-6-13(18)12-8-16(20-4)11(7-15(9,12)3)10(2)14(19)17-16/h9,12H,5-8H2,1-4H3,(H,17,19)/t9-,12?,15+,16-/m0/s1 |
| InChI Key | WTBQQQTYLMSFSB-SUMZXCHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydro-1H-benzo[f]indole-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5s9as-9a-methoxy-34a5-trimethyl-45678a9-hexahydro-1h-benzofindole-28-dione.jpg "2D Structure of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydro-1H-benzo[f]indole-2,8-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.98% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.84% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.54% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.35% | 92.97% |
| CHEMBL204 | P00734 | Thrombin | 87.95% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.55% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.09% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.99% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.74% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.76% | 94.78% |
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.
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| There are no matching plants. |
| PubChem | 11357894 |
| LOTUS | LTS0200817 |
| wikiData | Q105312369 |