2-(2,4-Dihydroxy-6-methylphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
| Internal ID | 2c691b2d-a9d4-4947-bd46-2240d04960cc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(2,4-dihydroxy-6-methylphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | CC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)OC)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)OC)O)O)O)O |
| InChI | InChI=1S/C14H20O8/c1-6-3-7(16)4-8(17)12(6)22-14-11(19)10(18)13(20-2)9(5-15)21-14/h3-4,9-11,13-19H,5H2,1-2H3 |
| InChI Key | DMFUBFCYYQLVDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O8 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8086 | 80.86% |
| Caco-2 | - | 0.6939 | 69.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6481 | 64.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | + | 0.5279 | 52.79% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8271 | 82.71% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.7986 | 79.86% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.6510 | 65.10% |
| CYP inhibitory promiscuity | - | 0.5131 | 51.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7225 | 72.25% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.8331 | 83.31% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8079 | 80.79% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7393 | 73.93% |
| Acute Oral Toxicity (c) | III | 0.7831 | 78.31% |
| Estrogen receptor binding | - | 0.6363 | 63.63% |
| Androgen receptor binding | - | 0.6458 | 64.58% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | - | 0.5960 | 59.60% |
| Aromatase binding | - | 0.6857 | 68.57% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5757 | 57.57% |
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 | 98.05% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.32% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.07% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.48% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.34% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.12% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85108308 |
| LOTUS | LTS0201202 |
| wikiData | Q103818511 |