1-Phenylheptane-1,5-dione
| Internal ID | 4beb8d5d-1849-4edd-81f5-b280081715ee |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-phenylheptane-1,5-dione |
| SMILES (Canonical) | CCC(=O)CCCC(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | CCC(=O)CCCC(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C13H16O2/c1-2-12(14)9-6-10-13(15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
| InChI Key | QBWSVZLAABDSMD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O2 |
| Molecular Weight | 204.26 g/mol |
| Exact Mass | 204.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL16552649 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9759 | 97.59% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7784 | 77.84% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | - | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7338 | 73.38% |
| CYP3A4 inhibition | - | 0.9335 | 93.35% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.8393 | 83.93% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | + | 0.6064 | 60.64% |
| CYP2C8 inhibition | - | 0.6774 | 67.74% |
| CYP inhibitory promiscuity | - | 0.7801 | 78.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.7241 | 72.41% |
| Eye corrosion | + | 0.7711 | 77.11% |
| Eye irritation | + | 0.9216 | 92.16% |
| Skin irritation | + | 0.6620 | 66.20% |
| Skin corrosion | - | 0.8804 | 88.04% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7040 | 70.40% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7144 | 71.44% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7128 | 71.28% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | III | 0.7309 | 73.09% |
| Estrogen receptor binding | - | 0.8733 | 87.33% |
| Androgen receptor binding | - | 0.8682 | 86.82% |
| Thyroid receptor binding | - | 0.7659 | 76.59% |
| Glucocorticoid receptor binding | - | 0.8011 | 80.11% |
| Aromatase binding | - | 0.5325 | 53.25% |
| PPAR gamma | - | 0.7453 | 74.53% |
| Honey bee toxicity | - | 0.9836 | 98.36% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9340 | 93.40% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.98% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11106467 |
| LOTUS | LTS0056120 |
| wikiData | Q77506694 |