(2S)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-methylpropanal
| Internal ID | 2014a316-6865-4378-b153-0e5ccf539b36 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | (2S)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-methylpropanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10Br2O3/c1-5(4-13)2-6-3-7(14)10(15)9(12)8(6)11/h3-5,14-15H,2H2,1H3/t5-/m0/s1 |
| InChI Key | SOFAADXWRQBUDW-YFKPBYRVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10Br2O3 |
| Molecular Weight | 337.99 g/mol |
| Exact Mass | 337.89762 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.7031 | 70.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8738 | 87.38% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7935 | 79.35% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.6592 | 65.92% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7468 | 74.68% |
| CYP3A4 inhibition | - | 0.6795 | 67.95% |
| CYP2C9 inhibition | + | 0.6047 | 60.47% |
| CYP2C19 inhibition | - | 0.6619 | 66.19% |
| CYP2D6 inhibition | - | 0.7842 | 78.42% |
| CYP1A2 inhibition | + | 0.5676 | 56.76% |
| CYP2C8 inhibition | - | 0.8914 | 89.14% |
| CYP inhibitory promiscuity | - | 0.6105 | 61.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6084 | 60.84% |
| Carcinogenicity (trinary) | Non-required | 0.4825 | 48.25% |
| Eye corrosion | + | 0.5630 | 56.30% |
| Eye irritation | + | 0.8621 | 86.21% |
| Skin irritation | + | 0.5864 | 58.64% |
| Skin corrosion | - | 0.6519 | 65.19% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6175 | 61.75% |
| Micronuclear | + | 0.5729 | 57.29% |
| Hepatotoxicity | + | 0.6148 | 61.48% |
| skin sensitisation | + | 0.7102 | 71.02% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7547 | 75.47% |
| Acute Oral Toxicity (c) | III | 0.8083 | 80.83% |
| Estrogen receptor binding | - | 0.5459 | 54.59% |
| Androgen receptor binding | + | 0.6029 | 60.29% |
| Thyroid receptor binding | - | 0.6679 | 66.79% |
| Glucocorticoid receptor binding | + | 0.6859 | 68.59% |
| Aromatase binding | - | 0.8506 | 85.06% |
| PPAR gamma | - | 0.5161 | 51.61% |
| Honey bee toxicity | - | 0.9492 | 94.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 98.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.33% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.36% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.88% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.61% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.27% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.85% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.99% | 97.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.55% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101239080 |
| LOTUS | LTS0235306 |
| wikiData | Q105256913 |