2,5-Dihydroxy-4-(3-methylbut-3-en-1-ynyl)benzaldehyde
| Internal ID | 364ffe6d-a23d-456d-9471-57e3d8009cf4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 2,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O3/c1-8(2)3-4-9-5-12(15)10(7-13)6-11(9)14/h5-7,14-15H,1H2,2H3 |
| InChI Key | SWMBPTBNFPBJQO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H10O3 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:82870 |
| CHEBI:207912 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.6433 | 64.33% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8766 | 87.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9109 | 91.09% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | - | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | + | 0.5359 | 53.59% |
| CYP2C9 inhibition | + | 0.6359 | 63.59% |
| CYP2C19 inhibition | + | 0.7631 | 76.31% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | + | 0.8007 | 80.07% |
| CYP2C8 inhibition | - | 0.8300 | 83.00% |
| CYP inhibitory promiscuity | + | 0.7584 | 75.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6314 | 63.14% |
| Carcinogenicity (trinary) | Non-required | 0.6611 | 66.11% |
| Eye corrosion | - | 0.6169 | 61.69% |
| Eye irritation | + | 0.9119 | 91.19% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.7012 | 70.12% |
| Ames mutagenesis | - | 0.5798 | 57.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7770 | 77.70% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | + | 0.8774 | 87.74% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7745 | 77.45% |
| Acute Oral Toxicity (c) | III | 0.6202 | 62.02% |
| Estrogen receptor binding | - | 0.5926 | 59.26% |
| Androgen receptor binding | - | 0.5650 | 56.50% |
| Thyroid receptor binding | - | 0.4873 | 48.73% |
| Glucocorticoid receptor binding | + | 0.6617 | 66.17% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 95.11% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.31% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.44% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.65% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.92% | 90.00% |
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 | 11492138 |
| LOTUS | LTS0099092 |
| wikiData | Q104197733 |