(2S,3R,11bS)-3-ethyl-2-[[(1S)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol
| Internal ID | 09235864-18a4-451f-ae2d-17af0259df1b |
| Taxonomy | Alkaloids and derivatives > Emetine alkaloids |
| IUPAC Name | (2S,3R,11bS)-3-ethyl-2-[[(1S)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol |
| SMILES (Canonical) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)O)OC |
| SMILES (Isomeric) | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)OC)O)OC |
| InChI | InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1 |
| InChI Key | QBNRQKFLWJOWBD-CQOCVSQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36N2O4 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.26750763 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,11bS)-3-ethyl-2-[[(1S)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b5c69630-8658-11ee-b477-77e32bdfc90f.jpg "2D Structure of (2S,3R,11bS)-3-ethyl-2-[[(1S)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-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 | 99.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.19% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.01% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.79% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.31% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.00% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.47% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.20% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.36% | 99.17% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.28% | 95.51% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.42% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.23% | 95.62% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.18% | 88.48% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.64% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.54% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.33% | 96.25% |
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.
| Alangium longiflorum |
| PubChem | 163193442 |
| LOTUS | LTS0078317 |
| wikiData | Q105217928 |