2,3,6-Trideuterio-4-hydroxy-5-methoxybenzaldehyde
| Internal ID | d6c30e3f-0717-455d-8d47-5bd3797fa4b6 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,3,6-trideuterio-4-hydroxy-5-methoxybenzaldehyde |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=O)O |
| SMILES (Isomeric) | [2H]C1=C(C(=C(C(=C1C=O)[2H])OC)O)[2H] |
| InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i2D,3D,4D |
| InChI Key | MWOOGOJBHIARFG-NRUYWUNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 155.17 g/mol |
| Exact Mass | 155.066174351 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5883 | 58.83% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9328 | 93.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7785 | 77.85% |
| OATP1B3 inhibitior | + | 0.9863 | 98.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein substrate | - | 0.9501 | 95.01% |
| CYP3A4 substrate | - | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.6929 | 69.29% |
| CYP3A4 inhibition | - | 0.9561 | 95.61% |
| CYP2C9 inhibition | - | 0.9643 | 96.43% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.9662 | 96.62% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | - | 0.8937 | 89.37% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7404 | 74.04% |
| Carcinogenicity (trinary) | Non-required | 0.5099 | 50.99% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | + | 0.7202 | 72.02% |
| Skin irritation | + | 0.9243 | 92.43% |
| Skin corrosion | - | 0.8350 | 83.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7081 | 70.81% |
| Micronuclear | + | 0.5163 | 51.63% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6802 | 68.02% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6031 | 60.31% |
| Acute Oral Toxicity (c) | III | 0.8545 | 85.45% |
| Estrogen receptor binding | + | 0.6363 | 63.63% |
| Androgen receptor binding | - | 0.8263 | 82.63% |
| Thyroid receptor binding | - | 0.5923 | 59.23% |
| Glucocorticoid receptor binding | - | 0.6682 | 66.82% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | - | 0.5371 | 53.71% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.7544 | 75.44% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2176772 | Q9UPN9 | E3 ubiquitin-protein ligase TRIM33 |
325.6 nM |
IC50 |
via Super-PRED
|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha |
162 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.08% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.80% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.18% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.99% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.88% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.95% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.22% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.48% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.98% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.33% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.16% | 90.20% |
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