2-Ethyl-4,6-dihydroxy-3,5-dimethylbenzaldehyde
| Internal ID | 5557fe98-8526-44b8-8fb7-4ce78447126c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols |
| IUPAC Name | 2-ethyl-4,6-dihydroxy-3,5-dimethylbenzaldehyde |
| SMILES (Canonical) | CCC1=C(C(=C(C(=C1C=O)O)C)O)C |
| SMILES (Isomeric) | CCC1=C(C(=C(C(=C1C=O)O)C)O)C |
| InChI | InChI=1S/C11H14O3/c1-4-8-6(2)10(13)7(3)11(14)9(8)5-12/h5,13-14H,4H2,1-3H3 |
| InChI Key | UVMVOFJDJJPWBT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 6-ethyl-2,4-dihydroxy-3,5-dimethylbenzaldehyde |
| CHEBI:133958 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.7959 | 79.59% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | - | 0.8448 | 84.48% |
| OATP1B1 inhibitior | - | 0.4058 | 40.58% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | + | 0.5945 | 59.45% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.7086 | 70.86% |
| CYP2D6 inhibition | - | 0.7608 | 76.08% |
| CYP1A2 inhibition | + | 0.6635 | 66.35% |
| CYP2C8 inhibition | - | 0.9088 | 90.88% |
| CYP inhibitory promiscuity | + | 0.6945 | 69.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7434 | 74.34% |
| Carcinogenicity (trinary) | Non-required | 0.7583 | 75.83% |
| Eye corrosion | - | 0.7059 | 70.59% |
| Eye irritation | + | 0.8846 | 88.46% |
| Skin irritation | + | 0.6517 | 65.17% |
| Skin corrosion | - | 0.5211 | 52.11% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6318 | 63.18% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7286 | 72.86% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6969 | 69.69% |
| Acute Oral Toxicity (c) | III | 0.7742 | 77.42% |
| Estrogen receptor binding | - | 0.6335 | 63.35% |
| Androgen receptor binding | + | 0.5497 | 54.97% |
| Thyroid receptor binding | - | 0.7394 | 73.94% |
| Glucocorticoid receptor binding | - | 0.5549 | 55.49% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | - | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 97.15% | 98.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.50% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.02% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102189647 |
| LOTUS | LTS0038595 |
| wikiData | Q77562228 |