1-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
| Internal ID | 9eb32147-7f76-444c-8f9f-b1921b23a317 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O9/c1-5(16)6-2-7(17)10(18)8(3-6)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3 |
| InChI Key | QLFNMRWROGMDLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O9 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-34-dihydroxy-5-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylethanone.jpg "2D Structure of 1-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6968 | 69.68% |
| Caco-2 | - | 0.9445 | 94.45% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | - | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8779 | 87.79% |
| CYP2C9 inhibition | - | 0.8732 | 87.32% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.8956 | 89.56% |
| CYP2C8 inhibition | - | 0.7441 | 74.41% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7453 | 74.53% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8180 | 81.80% |
| Skin irritation | - | 0.8162 | 81.62% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6365 | 63.65% |
| Micronuclear | - | 0.5108 | 51.08% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6954 | 69.54% |
| Acute Oral Toxicity (c) | III | 0.7648 | 76.48% |
| Estrogen receptor binding | - | 0.5309 | 53.09% |
| Androgen receptor binding | - | 0.6553 | 65.53% |
| Thyroid receptor binding | - | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6146 | 61.46% |
| PPAR gamma | - | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7299 | 72.99% |
| Fish aquatic toxicity | + | 0.6459 | 64.59% |
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 | 99.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.76% | 97.21% |
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 | 78125131 |
| LOTUS | LTS0047806 |
| wikiData | Q105223545 |