Differanisole A
| Internal ID | e771ab3c-3411-4a66-bd1c-f46a299e70d1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3,5-dichloro-2-hydroxy-4-methoxy-6-propylbenzoic acid |
| SMILES (Canonical) | CCCC1=C(C(=C(C(=C1Cl)OC)Cl)O)C(=O)O |
| SMILES (Isomeric) | CCCC1=C(C(=C(C(=C1Cl)OC)Cl)O)C(=O)O |
| InChI | InChI=1S/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16) |
| InChI Key | NKSHOWDKAJTSJO-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H12Cl2O4 |
| Molecular Weight | 279.11 g/mol |
| Exact Mass | 278.0112642 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 94474-29-0 |
| differanisol a |
| 3,5-dichloro-2-hydroxy-4-methoxy-6-propylbenzoic acid |
| 3,5-Dichloro-2-hydroxy-4-methoxy-6-n-propylbenzoic acid |
| DTXSID30241500 |
| CHEBI:189327 |
| BS-1241 |
| Benzoic acid, 3,5-dichloro-2-hydroxy-4-methoxy-6-propyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | + | 0.7229 | 72.29% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8669 | 86.69% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.9352 | 93.52% |
| CYP3A4 substrate | - | 0.5455 | 54.55% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | + | 0.5644 | 56.44% |
| CYP2C19 inhibition | - | 0.5819 | 58.19% |
| CYP2D6 inhibition | - | 0.8375 | 83.75% |
| CYP1A2 inhibition | - | 0.5862 | 58.62% |
| CYP2C8 inhibition | + | 0.4652 | 46.52% |
| CYP inhibitory promiscuity | + | 0.5259 | 52.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6585 | 65.85% |
| Carcinogenicity (trinary) | Non-required | 0.6610 | 66.10% |
| Eye corrosion | - | 0.9466 | 94.66% |
| Eye irritation | + | 0.8503 | 85.03% |
| Skin irritation | - | 0.6466 | 64.66% |
| Skin corrosion | - | 0.8092 | 80.92% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5389 | 53.89% |
| Micronuclear | - | 0.7176 | 71.76% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.6713 | 67.13% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | II | 0.4857 | 48.57% |
| Estrogen receptor binding | + | 0.7860 | 78.60% |
| Androgen receptor binding | - | 0.7034 | 70.34% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.6598 | 65.98% |
| Aromatase binding | - | 0.7322 | 73.22% |
| PPAR gamma | + | 0.7200 | 72.00% |
| Honey bee toxicity | - | 0.9788 | 97.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.42% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.19% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.83% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.48% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.05% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.19% | 99.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.71% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 80.34% | 90.71% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.27% | 91.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.00% | 93.56% |
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 | 146827 |
| LOTUS | LTS0235423 |
| wikiData | Q83125015 |