7-Phenylhept-4-en-3-one
| Internal ID | 6f3be8af-1f7a-44b9-9b19-ae0d9258a316 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 7-phenylhept-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,7-9,11H,2,6,10H2,1H3 |
| InChI Key | ODCSFCQFCURYEG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O |
| Molecular Weight | 188.26 g/mol |
| Exact Mass | 188.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 69790-21-2 |
| SCHEMBL6037034 |
| DTXSID10741053 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9659 | 96.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.6976 | 69.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4804 | 48.04% |
| P-glycoprotein inhibitior | - | 0.9704 | 97.04% |
| P-glycoprotein substrate | - | 0.9253 | 92.53% |
| CYP3A4 substrate | - | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.9377 | 93.77% |
| CYP2C9 inhibition | - | 0.8692 | 86.92% |
| CYP2C19 inhibition | - | 0.7372 | 73.72% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | + | 0.7211 | 72.11% |
| CYP2C8 inhibition | - | 0.6522 | 65.22% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | + | 0.8801 | 88.01% |
| Eye irritation | + | 0.9568 | 95.68% |
| Skin irritation | + | 0.7304 | 73.04% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9255 | 92.55% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7847 | 78.47% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8405 | 84.05% |
| Acute Oral Toxicity (c) | III | 0.8516 | 85.16% |
| Estrogen receptor binding | - | 0.8371 | 83.71% |
| Androgen receptor binding | - | 0.7047 | 70.47% |
| Thyroid receptor binding | - | 0.6816 | 68.16% |
| Glucocorticoid receptor binding | - | 0.8121 | 81.21% |
| Aromatase binding | - | 0.5884 | 58.84% |
| PPAR gamma | - | 0.7901 | 79.01% |
| Honey bee toxicity | - | 0.9731 | 97.31% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7823 | 78.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.93% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.80% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.76% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.62% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.02% | 91.11% |
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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| There are no matching plants. |
| PubChem | 69644910 |
| LOTUS | LTS0057209 |
| wikiData | Q82687513 |