2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]oxane-2,3,4,5-tetrol
| Internal ID | ce5c8ead-e483-4d61-803f-fc4dc505a171 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | 2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4CC6(C(C(C(CO6)O)O)O)O)C=CC(=C5O)OC)OC)OC |
| SMILES (Isomeric) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4CC6(C(C(C(CO6)O)O)O)O)C=CC(=C5O)OC)OC)OC |
| InChI | InChI=1S/C34H48N2O9/c1-5-19-16-35-10-9-21-14-28(43-3)29(44-4)15-23(21)24(35)12-22(19)13-25-30-20(6-7-27(42-2)32(30)39)8-11-36(25)18-34(41)33(40)31(38)26(37)17-45-34/h6-7,14-15,19,22,24-26,31,33,37-41H,5,8-13,16-18H2,1-4H3 |
| InChI Key | NATGFJZOCKZGKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48N2O9 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.33598111 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]oxane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/1fa2b730-823f-11ee-87f7-61332cb77665.jpg "2D Structure of 2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]oxane-2,3,4,5-tetrol")
| 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 | 99.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.89% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.59% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.26% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.93% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.63% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.27% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.78% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.42% | 82.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.31% | 91.03% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 85.95% | 95.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.19% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.89% | 95.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.74% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.28% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.26% | 90.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.74% | 95.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.02% | 97.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
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.
| Carapichea ipecacuanha |
| PubChem | 162879823 |
| LOTUS | LTS0079785 |
| wikiData | Q105176526 |