3-Hydroxy-4-(3-methylbut-2-enoxy)benzaldehyde
| Internal ID | 909e8e28-ec63-4c59-9c08-27bcc8a7092e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 3-hydroxy-4-(3-methylbut-2-enoxy)benzaldehyde |
| SMILES (Canonical) | CC(=CCOC1=C(C=C(C=C1)C=O)O)C |
| SMILES (Isomeric) | CC(=CCOC1=C(C=C(C=C1)C=O)O)C |
| InChI | InChI=1S/C12H14O3/c1-9(2)5-6-15-12-4-3-10(8-13)7-11(12)14/h3-5,7-8,14H,6H2,1-2H3 |
| InChI Key | QGSPRMBQCFLZLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9038 | 90.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9325 | 93.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6300 | 63.00% |
| P-glycoprotein inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein substrate | - | 0.9323 | 93.23% |
| CYP3A4 substrate | - | 0.6173 | 61.73% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.7298 | 72.98% |
| CYP3A4 inhibition | - | 0.7534 | 75.34% |
| CYP2C9 inhibition | + | 0.5864 | 58.64% |
| CYP2C19 inhibition | + | 0.6452 | 64.52% |
| CYP2D6 inhibition | - | 0.6334 | 63.34% |
| CYP1A2 inhibition | + | 0.8923 | 89.23% |
| CYP2C8 inhibition | - | 0.7045 | 70.45% |
| CYP inhibitory promiscuity | + | 0.7460 | 74.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8050 | 80.50% |
| Carcinogenicity (trinary) | Non-required | 0.7160 | 71.60% |
| Eye corrosion | - | 0.9334 | 93.34% |
| Eye irritation | + | 0.8682 | 86.82% |
| Skin irritation | - | 0.5239 | 52.39% |
| Skin corrosion | - | 0.8879 | 88.79% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5892 | 58.92% |
| Micronuclear | - | 0.7845 | 78.45% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5658 | 56.58% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.7785 | 77.85% |
| Estrogen receptor binding | + | 0.6061 | 60.61% |
| Androgen receptor binding | - | 0.6104 | 61.04% |
| Thyroid receptor binding | - | 0.6245 | 62.45% |
| Glucocorticoid receptor binding | - | 0.8408 | 84.08% |
| Aromatase binding | + | 0.6499 | 64.99% |
| PPAR gamma | + | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.47% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.69% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.50% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.92% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.41% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.59% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.56% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10262384 |
| LOTUS | LTS0167495 |
| wikiData | Q105314261 |