chloroform;methyl 3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | f8fda236-c6f9-43a9-a30c-15595f19401e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | chloroform;methyl 3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O10.CHCl3/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17;2-1(3)4/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3;1H |
| InChI Key | VQEZNDFCWHOGTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25Cl3O10 |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 506.051330 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of chloroform;methyl 3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/d3be23c0-24b6-11ee-96c8-6b1006749c4f.jpg "2D Structure of chloroform;methyl 3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5343 | 53.43% |
| Caco-2 | - | 0.8526 | 85.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7640 | 76.40% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein inhibitior | - | 0.8207 | 82.07% |
| P-glycoprotein substrate | - | 0.7042 | 70.42% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8927 | 89.27% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.6981 | 69.81% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.8673 | 86.73% |
| CYP2C8 inhibition | + | 0.4438 | 44.38% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8777 | 87.77% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5333 | 53.33% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8427 | 84.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | III | 0.5338 | 53.38% |
| Estrogen receptor binding | - | 0.4896 | 48.96% |
| Androgen receptor binding | - | 0.4911 | 49.11% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | - | 0.5215 | 52.15% |
| Aromatase binding | - | 0.5394 | 53.94% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6865 | 68.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 | 96.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.89% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.51% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.55% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.18% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.71% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.67% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.48% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 82.96% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
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