7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one
| Internal ID | 2a1dd12c-6995-4225-9266-d4a5aec67982 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O9/c1-7-9-6-25-17(22)11(9)15(8(2)14(7)23-3)27-18-13(21)12(20)16(24-4)10(5-19)26-18/h10,12-13,16,18-21H,5-6H2,1-4H3 |
| InChI Key | JXVOQERTCMGPQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O9 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e22eec0-7f59-11ee-aaeb-295af29b96bc.jpg "2D Structure of 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7583 | 75.83% |
| Caco-2 | - | 0.6885 | 68.85% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | - | 0.6143 | 61.43% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.7151 | 71.51% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.7855 | 78.55% |
| CYP2C8 inhibition | - | 0.8394 | 83.94% |
| CYP inhibitory promiscuity | - | 0.6463 | 64.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5983 | 59.83% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8343 | 83.43% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7134 | 71.34% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8457 | 84.57% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.5433 | 54.33% |
| Thyroid receptor binding | - | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.5951 | 59.51% |
| PPAR gamma | + | 0.6850 | 68.50% |
| Honey bee toxicity | - | 0.8578 | 85.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7451 | 74.51% |
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 | 96.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.58% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.29% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
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 | 163065047 |
| LOTUS | LTS0111381 |
| wikiData | Q104169982 |