Butyl Asterrate
| Internal ID | 156519a2-589b-4d86-97a5-4949d5c07925 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | butyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate |
| SMILES (Canonical) | CCCCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2OC)O)C(=O)OC)C)O |
| SMILES (Isomeric) | CCCCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2OC)O)C(=O)OC)C)O |
| InChI | InChI=1S/C21H24O8/c1-5-6-7-28-21(25)18-15(23)8-12(2)9-16(18)29-19-14(20(24)27-4)10-13(22)11-17(19)26-3/h8-11,22-23H,5-7H2,1-4H3 |
| InChI Key | AMBZQPZFNBPPTD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| N-butyl asterrate |
| CHEMBL499873 |
| butyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.7640 | 76.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9046 | 90.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.8118 | 81.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein substrate | - | 0.6320 | 63.20% |
| CYP3A4 substrate | + | 0.5983 | 59.83% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.8116 | 81.16% |
| CYP2C9 inhibition | + | 0.5548 | 55.48% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | + | 0.7294 | 72.94% |
| CYP2C8 inhibition | + | 0.8632 | 86.32% |
| CYP inhibitory promiscuity | - | 0.8508 | 85.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7453 | 74.53% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.6224 | 62.24% |
| Skin irritation | - | 0.8904 | 89.04% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4088 | 40.88% |
| Micronuclear | - | 0.7426 | 74.26% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.8025 | 80.25% |
| Estrogen receptor binding | + | 0.9030 | 90.30% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | + | 0.8436 | 84.36% |
| Aromatase binding | + | 0.6348 | 63.48% |
| PPAR gamma | + | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.9550 | 95.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.42% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.06% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.74% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.63% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.24% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.55% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.63% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.04% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
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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| PubChem | 25111483 |
| LOTUS | LTS0142972 |
| wikiData | Q75062054 |