1-O-methyl 3-O-phenacyl 2-(2-methylbut-3-en-2-yl)propanedioate
| Internal ID | 141f2e9a-7069-436f-b510-de510032b7c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-O-methyl 3-O-phenacyl 2-(2-methylbut-3-en-2-yl)propanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O5/c1-5-17(2,3)14(15(19)21-4)16(20)22-11-13(18)12-9-7-6-8-10-12/h5-10,14H,1,11H2,2-4H3 |
| InChI Key | NKLYCTLERCQJKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.6028 | 60.28% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8815 | 88.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8658 | 86.58% |
| P-glycoprotein inhibitior | - | 0.6213 | 62.13% |
| P-glycoprotein substrate | - | 0.8774 | 87.74% |
| CYP3A4 substrate | - | 0.5399 | 53.99% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | + | 0.6485 | 64.85% |
| CYP2C9 inhibition | - | 0.6686 | 66.86% |
| CYP2C19 inhibition | - | 0.6040 | 60.40% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | - | 0.6204 | 62.04% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5945 | 59.45% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.8774 | 87.74% |
| Eye irritation | - | 0.6400 | 64.00% |
| Skin irritation | - | 0.8173 | 81.73% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3849 | 38.49% |
| Micronuclear | - | 0.7767 | 77.67% |
| Hepatotoxicity | + | 0.7185 | 71.85% |
| skin sensitisation | + | 0.8247 | 82.47% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | IV | 0.4721 | 47.21% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.5259 | 52.59% |
| Glucocorticoid receptor binding | - | 0.7266 | 72.66% |
| Aromatase binding | + | 0.6037 | 60.37% |
| PPAR gamma | - | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.8293 | 82.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9533 | 95.33% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.27% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.35% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.17% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 82.51% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163031109 |
| LOTUS | LTS0155590 |
| wikiData | Q105180649 |