7-Phenylheptan-3-one
| Internal ID | 54881a2a-4a36-4dc1-a81b-ae6398ef2f28 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 7-phenylheptan-3-one |
| SMILES (Canonical) | CCC(=O)CCCCC1=CC=CC=C1 |
| SMILES (Isomeric) | CCC(=O)CCCCC1=CC=CC=C1 |
| InChI | InChI=1S/C13H18O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3 |
| InChI Key | RDKNJHIOQMCPHQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H18O |
| Molecular Weight | 190.28 g/mol |
| Exact Mass | 190.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| AKOS010745935 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9845 | 98.45% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4609 | 46.09% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.8091 | 80.91% |
| CYP3A4 substrate | - | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.6914 | 69.14% |
| CYP3A4 inhibition | - | 0.9658 | 96.58% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8676 | 86.76% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | + | 0.7066 | 70.66% |
| CYP2C8 inhibition | - | 0.6569 | 65.69% |
| CYP inhibitory promiscuity | - | 0.6818 | 68.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | + | 0.9090 | 90.90% |
| Eye irritation | + | 0.9462 | 94.62% |
| Skin irritation | + | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5234 | 52.34% |
| skin sensitisation | + | 0.6808 | 68.08% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7881 | 78.81% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7560 | 75.60% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | - | 0.8843 | 88.43% |
| Androgen receptor binding | - | 0.8143 | 81.43% |
| Thyroid receptor binding | - | 0.7364 | 73.64% |
| Glucocorticoid receptor binding | - | 0.8331 | 83.31% |
| Aromatase binding | - | 0.6856 | 68.56% |
| PPAR gamma | - | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.9745 | 97.45% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
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 | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.35% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.50% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.88% | 91.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.38% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15442891 |
| LOTUS | LTS0240736 |
| wikiData | Q105234296 |