1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-9H-pyrido[3,4-b]indol-6-ol
| Internal ID | 3ac8e195-0859-42e4-8a97-600fa308d924 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-9H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)OC)OC |
| SMILES (Isomeric) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)OC)OC |
| InChI | InChI=1S/C29H33N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-7,9,13-15,17,19,26,31,33H,4,8,10-12,16H2,1-3H3 |
| InChI Key | FYIJNEXYFHEJLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33N3O3 |
| Molecular Weight | 471.60 g/mol |
| Exact Mass | 471.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-9H-pyrido[3,4-b]indol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7fbc4f80-8756-11ee-9dc6-3f078f8f318c.jpg "2D Structure of 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-9H-pyrido[3,4-b]indol-6-ol")
| 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 | 99.69% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.59% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 98.57% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 97.06% | 95.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.59% | 93.99% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.06% | 93.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.82% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.20% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.71% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.34% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.26% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.51% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.65% | 91.71% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.35% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.48% | 97.25% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.28% | 89.92% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.27% | 91.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.70% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.54% | 97.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.51% | 96.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.51% | 95.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.19% | 82.38% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 80.78% | 98.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.50% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.00% | 95.69% |
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.
| Pogonopus speciosus |
| PubChem | 73819262 |
| LOTUS | LTS0101832 |
| wikiData | Q105004501 |