2-[(5-Hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-6-methyloxane-3,4,5-triol
| Internal ID | b25d820c-c8de-4575-a398-a9aff79d36ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(5-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O7/c1-3-4-5-6-13-8-11-7-12(20)9-14(18(11)25-13)26-19-17(23)16(22)15(21)10(2)24-19/h3-7,9-10,13,15-17,19-23H,8H2,1-2H3 |
| InChI Key | IXCFJQNYIPECMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(5-Hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-hydroxy-2-penta-13-dienyl-23-dihydro-1-benzofuran-7-yloxy-6-methyloxane-345-triol.jpg "2D Structure of 2-[(5-Hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7469 | 74.69% |
| Caco-2 | - | 0.7296 | 72.96% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6046 | 60.46% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7579 | 75.79% |
| P-glycoprotein inhibitior | - | 0.7339 | 73.39% |
| P-glycoprotein substrate | - | 0.7178 | 71.78% |
| CYP3A4 substrate | + | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| CYP3A4 inhibition | - | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.7086 | 70.86% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.6514 | 65.14% |
| CYP1A2 inhibition | - | 0.5759 | 57.59% |
| CYP2C8 inhibition | + | 0.5640 | 56.40% |
| CYP inhibitory promiscuity | + | 0.7061 | 70.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5442 | 54.42% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6139 | 61.39% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7191 | 71.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.4180 | 41.80% |
| Estrogen receptor binding | - | 0.6232 | 62.32% |
| Androgen receptor binding | - | 0.5595 | 55.95% |
| Thyroid receptor binding | + | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | - | 0.5850 | 58.50% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6576 | 65.76% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9082 | 90.82% |
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 | 98.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.91% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.66% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.50% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.15% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.18% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.82% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.31% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.13% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.57% | 97.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.94% | 97.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.49% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 80.12% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163057724 |
| LOTUS | LTS0091221 |
| wikiData | Q104169222 |