methyl 4-[(2-acetyl-4,6,7-trihydroxy-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 | f2d0cd0c-5677-4c38-a316-18f48cfdcde5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl 4-[(2-acetyl-4,6,7-trihydroxy-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)N1CC(C2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O)O |
SMILES (Isomeric) | CC(=O)N1CC(C2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O)O |
InChI | InChI=1S/C27H35NO13/c1-4-12-13(5-17-14-6-18(31)19(32)7-15(14)20(33)8-28(17)11(2)30)16(25(37)38-3)10-39-26(12)41-27-24(36)23(35)22(34)21(9-29)40-27/h4,6-7,10,12-13,17,20-24,26-27,29,31-36H,1,5,8-9H2,2-3H3 |
InChI Key | IZNGUQUMRJUVTA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H35NO13 |
Molecular Weight | 581.60 g/mol |
Exact Mass | 581.21084017 g/mol |
Topological Polar Surface Area (TPSA) | 216.00 Ų |
XlogP | -1.50 |
There are no found synonyms. |
![2D Structure of methyl 4-[(2-acetyl-4,6,7-trihydroxy-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 2D Structure of methyl 4-[(2-acetyl-4,6,7-trihydroxy-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/2023/11/2a8ff7d0-8363-11ee-971c-4d04afb4dff6.jpg)
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 | 99.03% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.61% | 96.61% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.24% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.47% | 90.71% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.22% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.36% | 85.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.46% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.31% | 96.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.51% | 92.50% |
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.
Carapichea ipecacuanha |
PubChem | 20979871 |
LOTUS | LTS0095016 |
wikiData | Q105123318 |