2,3,4-Trihydroxy-6-(Methoxymethyl)-5-Methylbenzaldehyde
| Internal ID | 157e8625-7c24-403b-a978-4ca2bfe078b1 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives |
| IUPAC Name | 2,3,4-trihydroxy-6-(methoxymethyl)-5-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O5/c1-5-7(4-15-2)6(3-11)9(13)10(14)8(5)12/h3,12-14H,4H2,1-2H3 |
| InChI Key | WTFXMLVITCJWNE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2,3,4-trihydroxy-6-(methoxymethyl)-5-methylbenzaldehyde |
| BDBM50445471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9021 | 90.21% |
| Caco-2 | - | 0.5323 | 53.23% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8131 | 81.31% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | - | 0.4212 | 42.12% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.9444 | 94.44% |
| CYP3A4 substrate | - | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.7956 | 79.56% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.7826 | 78.26% |
| CYP2D6 inhibition | - | 0.7428 | 74.28% |
| CYP1A2 inhibition | + | 0.6090 | 60.90% |
| CYP2C8 inhibition | - | 0.7256 | 72.56% |
| CYP inhibitory promiscuity | - | 0.8620 | 86.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8523 | 85.23% |
| Carcinogenicity (trinary) | Non-required | 0.7455 | 74.55% |
| Eye corrosion | - | 0.9505 | 95.05% |
| Eye irritation | + | 0.6304 | 63.04% |
| Skin irritation | - | 0.6710 | 67.10% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7145 | 71.45% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5197 | 51.97% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6274 | 62.74% |
| Acute Oral Toxicity (c) | III | 0.7276 | 72.76% |
| Estrogen receptor binding | + | 0.7424 | 74.24% |
| Androgen receptor binding | - | 0.4932 | 49.32% |
| Thyroid receptor binding | - | 0.7126 | 71.26% |
| Glucocorticoid receptor binding | - | 0.5740 | 57.40% |
| Aromatase binding | - | 0.7758 | 77.58% |
| PPAR gamma | - | 0.5704 | 57.04% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.74% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.82% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.42% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.80% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76324771 |
| LOTUS | LTS0100868 |
| wikiData | Q77420887 |