2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine
| Internal ID | 21ea403e-42e5-49f1-8f09-fbf6fbe6b0f1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine |
| SMILES (Canonical) | CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C |
| SMILES (Isomeric) | CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C |
| InChI | InChI=1S/C33H42N4/c1-21-19-26-29(33(2,3)20-21)32(30-24(16-18-36(5)6)22-11-7-9-13-27(22)35-30)37-28-14-10-8-12-23(28)25(31(26)37)15-17-34-4/h7-14,19,26,29,32,34-35H,15-18,20H2,1-6H3 |
| InChI Key | UADRMLKKBNUNBP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H42N4 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.34094736 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine](https://plantaedb.com/storage/docs/compounds/2023/11/a17468f0-8291-11ee-ab93-71be7511a354.jpg "2D Structure of 2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.93% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 98.10% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.40% | 93.99% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.28% | 95.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 96.81% | 85.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.54% | 88.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 96.08% | 95.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.95% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.69% | 90.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.23% | 95.17% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.33% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.82% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.01% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.99% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.58% | 92.97% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.24% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.91% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.52% | 85.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.65% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 85.59% | 97.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.29% | 96.67% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.21% | 89.92% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.83% | 96.06% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.33% | 97.79% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 83.43% | 97.15% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.85% | 96.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.79% | 92.98% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 81.67% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.66% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.27% | 85.14% |
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.
| Flindersia fournieri |
| PubChem | 163044220 |
| LOTUS | LTS0082316 |
| wikiData | Q105268654 |