2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine
| Internal ID | 6381af57-d51d-415e-9b77-519c83e18e67 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine |
| SMILES (Canonical) | CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCN(C)C)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@H]([C@@H](N3C2=C(C4=CC=CC=C43)CCN(C)C)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C |
| InChI | InChI=1S/C34H44N4/c1-22-20-27-30(34(2,3)21-22)33(31-25(16-18-36(4)5)23-12-8-10-14-28(23)35-31)38-29-15-11-9-13-24(29)26(32(27)38)17-19-37(6)7/h8-15,20,27,30,33,35H,16-19,21H2,1-7H3/t27-,30+,33+/m0/s1 |
| InChI Key | KTNDVQALWXIUSO-LTXBTDFWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C34H44N4 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.35659742 g/mol |
| Topological Polar Surface Area (TPSA) | 27.20 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine](https://plantaedb.com/storage/docs/compounds/2023/11/a4dc3bc0-8585-11ee-97a9-df37996b6324.jpg "2D Structure of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine")
| 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 | 99.85% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.21% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.77% | 88.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 96.70% | 85.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.27% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.68% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.01% | 90.08% |
| CHEMBL228 | P31645 | Serotonin transporter | 94.78% | 95.51% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.50% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.93% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.94% | 92.97% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.78% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.52% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.11% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.92% | 94.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.91% | 89.44% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.13% | 96.25% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.88% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.49% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.60% | 95.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.39% | 96.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.34% | 97.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.92% | 96.39% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.65% | 92.98% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.45% | 95.92% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
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 | 57412131 |
| LOTUS | LTS0080247 |
| wikiData | Q105145873 |