4-(1,2,2-Trimethoxyethyl)benzene-1,2-diol
| Internal ID | 4d91215a-025e-4a08-9cc9-14cd3b2ed5b6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 4-(1,2,2-trimethoxyethyl)benzene-1,2-diol |
| SMILES (Canonical) | COC(C1=CC(=C(C=C1)O)O)C(OC)OC |
| SMILES (Isomeric) | COC(C1=CC(=C(C=C1)O)O)C(OC)OC |
| InChI | InChI=1S/C11H16O5/c1-14-10(11(15-2)16-3)7-4-5-8(12)9(13)6-7/h4-6,10-13H,1-3H3 |
| InChI Key | GJZGSHAHIYNSKQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| BDBM50478665 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | + | 0.5936 | 59.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein inhibitior | - | 0.9346 | 93.46% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7529 | 75.29% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.9486 | 94.86% |
| CYP2C19 inhibition | - | 0.9403 | 94.03% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9303 | 93.03% |
| CYP2C8 inhibition | - | 0.9248 | 92.48% |
| CYP inhibitory promiscuity | - | 0.8990 | 89.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7467 | 74.67% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.7846 | 78.46% |
| Eye irritation | + | 0.6740 | 67.40% |
| Skin irritation | - | 0.5283 | 52.83% |
| Skin corrosion | - | 0.8407 | 84.07% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.6471 | 64.71% |
| Androgen receptor binding | + | 0.5421 | 54.21% |
| Thyroid receptor binding | - | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | - | 0.6906 | 69.06% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.5613 | 56.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.69% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.62% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.17% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.34% | 93.40% |
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 | 10013990 |
| LOTUS | LTS0223048 |
| wikiData | Q105009661 |