1-(5-Acetyl-2-methoxy-phenyl)-3-methyl-butan-1-one
| Internal ID | d765d229-d5bf-4641-a42d-206e98f1bebe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(5-acetyl-2-methoxyphenyl)-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)OC |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)OC |
| InChI | InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9H,7H2,1-4H3 |
| InChI Key | BVWCFOXBDSMXEP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 51995-98-3 |
| 1-(5-acetyl-2-methoxy-phenyl)-3-methyl-butan-1-one |
| 1-Butanone, 1-(5-acetyl-2-methoxyphenyl)-3-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9070 | 90.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9355 | 93.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7393 | 73.93% |
| P-glycoprotein inhibitior | - | 0.9294 | 92.94% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | - | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7189 | 71.89% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.8639 | 86.39% |
| CYP2C19 inhibition | - | 0.5126 | 51.26% |
| CYP2D6 inhibition | - | 0.8133 | 81.33% |
| CYP1A2 inhibition | + | 0.8576 | 85.76% |
| CYP2C8 inhibition | - | 0.7036 | 70.36% |
| CYP inhibitory promiscuity | - | 0.7725 | 77.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6452 | 64.52% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | - | 0.6269 | 62.69% |
| Eye irritation | + | 0.6532 | 65.32% |
| Skin irritation | - | 0.8656 | 86.56% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4947 | 49.47% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5970 | 59.70% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5802 | 58.02% |
| Acute Oral Toxicity (c) | III | 0.7043 | 70.43% |
| Estrogen receptor binding | - | 0.6167 | 61.67% |
| Androgen receptor binding | - | 0.7663 | 76.63% |
| Thyroid receptor binding | - | 0.7302 | 73.02% |
| Glucocorticoid receptor binding | - | 0.7408 | 74.08% |
| Aromatase binding | - | 0.5277 | 52.77% |
| PPAR gamma | - | 0.7855 | 78.55% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.9475 | 94.75% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.96% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.35% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.84% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.66% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.28% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.58% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.68% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.45% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.43% | 100.00% |
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 | 3009228 |
| NPASS | NPC152804 |
| LOTUS | LTS0103081 |
| wikiData | Q104946952 |