Ethyl 3,5-dimethoxy-2-propionylbenzoate
| Internal ID | 431d08bf-79a0-49cd-808e-80c19f999e5c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | ethyl 3,5-dimethoxy-2-propanoylbenzoate |
| SMILES (Canonical) | CCC(=O)C1=C(C=C(C=C1OC)OC)C(=O)OCC |
| SMILES (Isomeric) | CCC(=O)C1=C(C=C(C=C1OC)OC)C(=O)OCC |
| InChI | InChI=1S/C14H18O5/c1-5-11(15)13-10(14(16)19-6-2)7-9(17-3)8-12(13)18-4/h7-8H,5-6H2,1-4H3 |
| InChI Key | VIMIZWWIUAETCR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| ethyl 3,5-dimethoxy-2-propanoylbenzoate |
| RefChem:138651 |
| CHEBI:220221 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8573 | 85.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9144 | 91.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein inhibitior | - | 0.8032 | 80.32% |
| P-glycoprotein substrate | - | 0.9047 | 90.47% |
| CYP3A4 substrate | - | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.7632 | 76.32% |
| CYP2D6 substrate | - | 0.8147 | 81.47% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.7161 | 71.61% |
| CYP2C19 inhibition | + | 0.6100 | 61.00% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | + | 0.7444 | 74.44% |
| CYP2C8 inhibition | + | 0.5438 | 54.38% |
| CYP inhibitory promiscuity | - | 0.7221 | 72.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6267 | 62.67% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | - | 0.9242 | 92.42% |
| Eye irritation | + | 0.9548 | 95.48% |
| Skin irritation | - | 0.8955 | 89.55% |
| Skin corrosion | - | 0.9826 | 98.26% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6208 | 62.08% |
| Micronuclear | - | 0.6360 | 63.60% |
| Hepatotoxicity | + | 0.5656 | 56.56% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5197 | 51.97% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.6725 | 67.25% |
| Estrogen receptor binding | + | 0.7785 | 77.85% |
| Androgen receptor binding | - | 0.4946 | 49.46% |
| Thyroid receptor binding | - | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | - | 0.5501 | 55.01% |
| Aromatase binding | + | 0.5448 | 54.48% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 0.9445 | 94.45% |
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 | 97.07% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.48% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.20% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.15% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.85% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.63% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.06% | 93.65% |
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| PubChem | 139591607 |
| LOTUS | LTS0213616 |
| wikiData | Q104199465 |