methyl 4-[(2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | e2824205-766d-4cf9-9e2c-da6622dfc750 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl 4-[(2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O |
| SMILES (Isomeric) | CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O |
| InChI | InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3 |
| InChI Key | QISXROCIXKXUPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H35NO12 |
| Molecular Weight | 565.60 g/mol |
| Exact Mass | 565.21592555 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -0.30 |
| FT-0777691 |
![2D Structure of methyl 4-[(2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/69a46ff0-8593-11ee-8ccb-6d75dc88c11b.jpg "2D Structure of methyl 4-[(2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 91.17% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.01% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.90% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.39% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.80% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.11% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.36% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.18% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.23% | 91.24% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.62% | 97.53% |
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 | 4589272 |
| LOTUS | LTS0080946 |
| wikiData | Q105221761 |