Montadial
| Internal ID | 6e2f1b31-160f-4a26-adf5-9dafdbc79efe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 3,4-dihydroxy-5-[(E)-3-methyl-4-oxobut-2-enyl]benzaldehyde |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)C=O)O)O)C=O |
| SMILES (Isomeric) | C/C(=C\CC1=C(C(=CC(=C1)C=O)O)O)/C=O |
| InChI | InChI=1S/C12H12O4/c1-8(6-13)2-3-10-4-9(7-14)5-11(15)12(10)16/h2,4-7,15-16H,3H2,1H3/b8-2+ |
| InChI Key | GYXDZVGSSXSODD-KRXBUXKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:926105 |
| Montadial |
| 247132-16-7 |
| 3,4-dihydroxy-5-[(E)-3-methyl-4-oxobut-2-enyl]benzaldehyde |
| CHEMBL480468 |
| DTXSID20434181 |
| CHEBI:223244 |
| NSC733438 |
| NSC-733438 |
| 3,4-Dihydroxy-5-[(2E)-3-methyl-4-oxobut-2-en-1-yl]benzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.5288 | 52.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.9139 | 91.39% |
| CYP3A4 substrate | - | 0.6221 | 62.21% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | - | 0.8675 | 86.75% |
| CYP2C9 inhibition | + | 0.6970 | 69.70% |
| CYP2C19 inhibition | - | 0.6347 | 63.47% |
| CYP2D6 inhibition | - | 0.6436 | 64.36% |
| CYP1A2 inhibition | + | 0.6089 | 60.89% |
| CYP2C8 inhibition | - | 0.8404 | 84.04% |
| CYP inhibitory promiscuity | - | 0.6656 | 66.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7440 | 74.40% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9295 | 92.95% |
| Eye irritation | + | 0.7811 | 78.11% |
| Skin irritation | + | 0.5525 | 55.25% |
| Skin corrosion | - | 0.5860 | 58.60% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5946 | 59.46% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.7259 | 72.59% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | III | 0.6499 | 64.99% |
| Estrogen receptor binding | + | 0.6017 | 60.17% |
| Androgen receptor binding | - | 0.4940 | 49.40% |
| Thyroid receptor binding | - | 0.7101 | 71.01% |
| Glucocorticoid receptor binding | + | 0.7175 | 71.75% |
| Aromatase binding | + | 0.5651 | 56.51% |
| PPAR gamma | + | 0.5595 | 55.95% |
| Honey bee toxicity | - | 0.9458 | 94.58% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 98.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.29% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.02% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.63% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.66% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.04% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.27% | 90.71% |
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 | 10013724 |
| LOTUS | LTS0170123 |
| wikiData | Q77572354 |