3,5-Dihydroxy-4-(3-methylbut-2-enyl)benzene-1,2-dicarbaldehyde
| Internal ID | 3d18c882-a799-47a6-b09d-6f939dd15490 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 3,5-dihydroxy-4-(3-methylbut-2-enyl)phthalaldehyde |
| SMILES (Canonical) | CC(=CCC1=C(C=C(C(=C1O)C=O)C=O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=C(C(=C1O)C=O)C=O)O)C |
| InChI | InChI=1S/C13H14O4/c1-8(2)3-4-10-12(16)5-9(6-14)11(7-15)13(10)17/h3,5-7,16-17H,4H2,1-2H3 |
| InChI Key | PTTDDDIGARBEKV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3,5-dihydroxy-4-(3-methylbut-2-enyl)benzene-1,2-dicarbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.6820 | 68.20% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7144 | 71.44% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.8477 | 84.77% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.9346 | 93.46% |
| CYP3A4 substrate | - | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | - | 0.5943 | 59.43% |
| CYP2C9 inhibition | + | 0.9011 | 90.11% |
| CYP2C19 inhibition | + | 0.8139 | 81.39% |
| CYP2D6 inhibition | - | 0.6821 | 68.21% |
| CYP1A2 inhibition | + | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.9184 | 91.84% |
| CYP inhibitory promiscuity | + | 0.6395 | 63.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7626 | 76.26% |
| Carcinogenicity (trinary) | Non-required | 0.7832 | 78.32% |
| Eye corrosion | - | 0.9395 | 93.95% |
| Eye irritation | + | 0.8694 | 86.94% |
| Skin irritation | - | 0.5728 | 57.28% |
| Skin corrosion | - | 0.7219 | 72.19% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6601 | 66.01% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | + | 0.7971 | 79.71% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | III | 0.6121 | 61.21% |
| Estrogen receptor binding | + | 0.9127 | 91.27% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | + | 0.8715 | 87.15% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.8151 | 81.51% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.30% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.27% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.50% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.96% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.63% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.79% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.32% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91521754 |
| LOTUS | LTS0237704 |
| wikiData | Q104195421 |