Deacetylisoipecoside
| Internal ID | 9d06290c-1335-4f65-940b-d06fe4b6c419 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl (2S,3R,4S)-4-[[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 |
| InChI Key | MTAVTRZTGFLKSC-ONGZBVEHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H33NO11 |
| Molecular Weight | 523.50 g/mol |
| Exact Mass | 523.20536087 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.68 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate |
| C07304 |
| SCHEMBL3205755 |
| CHEBI:17286 |
| methyl (2S,3R,4S)-4-[[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Q27102304 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7848 | 78.48% |
| Caco-2 | - | 0.9085 | 90.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.5106 | 51.06% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.7678 | 76.78% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4673 | 46.73% |
| P-glycoprotein inhibitior | - | 0.6210 | 62.10% |
| P-glycoprotein substrate | + | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8226 | 82.26% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.8644 | 86.44% |
| CYP2C19 inhibition | - | 0.8087 | 80.87% |
| CYP2D6 inhibition | - | 0.6484 | 64.84% |
| CYP1A2 inhibition | - | 0.6617 | 66.17% |
| CYP2C8 inhibition | + | 0.6240 | 62.40% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6836 | 68.36% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7103 | 71.03% |
| skin sensitisation | - | 0.7950 | 79.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6795 | 67.95% |
| Acute Oral Toxicity (c) | III | 0.6495 | 64.95% |
| Estrogen receptor binding | + | 0.8075 | 80.75% |
| Androgen receptor binding | + | 0.6135 | 61.35% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | + | 0.6368 | 63.68% |
| Aromatase binding | + | 0.5722 | 57.22% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.7034 | 70.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3616 | 36.16% |
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.44% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.50% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.71% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.71% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.21% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.37% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.53% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.31% | 91.24% |
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.
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| There are no matching plants. |
| PubChem | 441257 |
| LOTUS | LTS0120204 |
| wikiData | Q27102304 |