Acremonisol A
| Internal ID | 3fbe7ee3-f2b9-440a-be3e-8295e557af6e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-chloro-4,6-dimethoxy-2-propylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15ClO4/c1-4-5-7-10(12(14)15)8(16-2)6-9(17-3)11(7)13/h6H,4-5H2,1-3H3,(H,14,15) |
| InChI Key | MEDZQTPQXJJSOI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H15ClO4 |
| Molecular Weight | 258.70 g/mol |
| Exact Mass | 258.0658866 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| DTXSID101037459 |
| 192211-99-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.9044 | 90.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8740 | 87.40% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8158 | 81.58% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.9017 | 90.17% |
| CYP3A4 substrate | - | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.9154 | 91.54% |
| CYP2C9 inhibition | - | 0.5605 | 56.05% |
| CYP2C19 inhibition | - | 0.6639 | 66.39% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.6622 | 66.22% |
| CYP2C8 inhibition | + | 0.5493 | 54.93% |
| CYP inhibitory promiscuity | - | 0.6884 | 68.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5643 | 56.43% |
| Carcinogenicity (trinary) | Non-required | 0.5988 | 59.88% |
| Eye corrosion | - | 0.9441 | 94.41% |
| Eye irritation | + | 0.6586 | 65.86% |
| Skin irritation | - | 0.6827 | 68.27% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6600 | 66.00% |
| Micronuclear | - | 0.7461 | 74.61% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.7798 | 77.98% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.4646 | 46.46% |
| Estrogen receptor binding | + | 0.5974 | 59.74% |
| Androgen receptor binding | - | 0.5500 | 55.00% |
| Thyroid receptor binding | - | 0.6099 | 60.99% |
| Glucocorticoid receptor binding | - | 0.6693 | 66.93% |
| Aromatase binding | - | 0.7302 | 73.02% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.9451 | 94.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.54% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.64% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.23% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.99% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.51% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.80% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.24% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.11% | 95.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.89% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85736064 |
| LOTUS | LTS0154776 |
| wikiData | Q77500726 |