2,4-Dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde
| Internal ID | 4b344826-89dc-4caa-8bb6-e4bd63aef8de |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde |
| SMILES (Canonical) | CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O |
| SMILES (Isomeric) | CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O |
| InChI | InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3 |
| InChI Key | NYFZWIIIOFTTKN-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| DHMBA |
| CHEMBL470656 |
| 3-(2-Formyl-3,5-dihydroxy-4-methylphenyl)-2-propanone |
| SCHEMBL15528793 |
| NYFZWIIIOFTTKN-UHFFFAOYSA- |
| CHEBI:155860 |
| 2,4-dihydroxy-3-methyl-6-(2-oxopropyl) benzaldehyde |
| InChI=1/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8906 | 89.06% |
| Caco-2 | + | 0.8953 | 89.53% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8616 | 86.16% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7936 | 79.36% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | - | 0.9730 | 97.30% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8147 | 81.47% |
| CYP3A4 inhibition | + | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.5486 | 54.86% |
| CYP2C19 inhibition | + | 0.5181 | 51.81% |
| CYP2D6 inhibition | - | 0.5581 | 55.81% |
| CYP1A2 inhibition | + | 0.5926 | 59.26% |
| CYP2C8 inhibition | - | 0.8900 | 89.00% |
| CYP inhibitory promiscuity | - | 0.7671 | 76.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7320 | 73.20% |
| Carcinogenicity (trinary) | Non-required | 0.7777 | 77.77% |
| Eye corrosion | - | 0.8405 | 84.05% |
| Eye irritation | + | 0.9442 | 94.42% |
| Skin irritation | - | 0.6141 | 61.41% |
| Skin corrosion | - | 0.6292 | 62.92% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7074 | 70.74% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5796 | 57.96% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7104 | 71.04% |
| Acute Oral Toxicity (c) | III | 0.5765 | 57.65% |
| Estrogen receptor binding | + | 0.5361 | 53.61% |
| Androgen receptor binding | - | 0.5646 | 56.46% |
| Thyroid receptor binding | - | 0.7545 | 75.45% |
| Glucocorticoid receptor binding | - | 0.5180 | 51.80% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | - | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9479 | 94.79% |
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 | 96.82% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.21% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11095820 |
| LOTUS | LTS0106321 |
| wikiData | Q77419877 |