5-methoxy-4,6-dimethyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3H-2-benzofuran-1-one
| Internal ID | df222269-1091-44b0-9106-534442bfa869 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-methoxy-4,6-dimethyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O8/c1-6-9-5-23-16(21)10(9)15(7(2)14(6)22-4)25-17-13(20)12(19)11(18)8(3)24-17/h8,11-13,17-20H,5H2,1-4H3 |
| InChI Key | WGZSHFSRJXYDQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O8 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8811 | 88.11% |
| Caco-2 | - | 0.6593 | 65.93% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9109 | 91.09% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4944 | 49.44% |
| P-glycoprotein inhibitior | - | 0.7068 | 70.68% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7194 | 71.94% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7330 | 73.30% |
| CYP2D6 inhibition | - | 0.8136 | 81.36% |
| CYP1A2 inhibition | - | 0.6232 | 62.32% |
| CYP2C8 inhibition | - | 0.8384 | 83.84% |
| CYP inhibitory promiscuity | - | 0.5704 | 57.04% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.7868 | 78.68% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | + | 0.7346 | 73.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8007 | 80.07% |
| Micronuclear | + | 0.5974 | 59.74% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8103 | 81.03% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8300 | 83.00% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.7247 | 72.47% |
| Androgen receptor binding | - | 0.6034 | 60.34% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.5517 | 55.17% |
| Aromatase binding | - | 0.4871 | 48.71% |
| PPAR gamma | + | 0.7219 | 72.19% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9010 | 90.10% |
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 | 96.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.28% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.10% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.88% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.52% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.46% | 96.43% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.73% | 98.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.41% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 163071107 |
| LOTUS | LTS0099908 |
| wikiData | Q104200214 |