3-(3,3-dichloro-2-hydroxylpropyl)-6-methoxy-8-O-beta-D-glucopyranosyl-1H-isochromen-1-one
| Internal ID | 8a7667f2-4780-4636-838a-8c504a49067e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22Cl2O10/c1-28-8-2-7-3-9(4-10(23)17(20)21)29-18(27)13(7)11(5-8)30-19-16(26)15(25)14(24)12(6-22)31-19/h2-3,5,10,12,14-17,19,22-26H,4,6H2,1H3/t10?,12-,14-,15+,16-,19-/m1/s1 |
| InChI Key | GFTMSHUDVLWCNA-PDNFJLETSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22Cl2O10 |
| Molecular Weight | 481.30 g/mol |
| Exact Mass | 480.0590023 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6739 | 67.39% |
| Caco-2 | - | 0.7687 | 76.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4281 | 42.81% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein inhibitior | - | 0.6574 | 65.74% |
| P-glycoprotein substrate | - | 0.7469 | 74.69% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.8053 | 80.53% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.9391 | 93.91% |
| CYP2C19 inhibition | - | 0.8902 | 89.02% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | - | 0.6343 | 63.43% |
| CYP inhibitory promiscuity | - | 0.8417 | 84.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8538 | 85.38% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4140 | 41.40% |
| Micronuclear | + | 0.5766 | 57.66% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8958 | 89.58% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | III | 0.6751 | 67.51% |
| Estrogen receptor binding | + | 0.6822 | 68.22% |
| Androgen receptor binding | + | 0.6009 | 60.09% |
| Thyroid receptor binding | + | 0.5974 | 59.74% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.6064 | 60.64% |
| Honey bee toxicity | - | 0.7436 | 74.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6766 | 67.66% |
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 | 98.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.37% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.17% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.93% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.60% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.93% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.11% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.77% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.06% | 83.82% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.85% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.73% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.21% | 96.95% |
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 | 72708524 |
| LOTUS | LTS0245026 |
| wikiData | Q105096542 |