3,7-Diethyl-9-phenylnonan-2-one
| Internal ID | 89c731a3-8912-43c3-88f9-b45b8ba5db0b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 3,7-diethyl-9-phenylnonan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O/c1-4-17(12-9-13-19(5-2)16(3)20)14-15-18-10-7-6-8-11-18/h6-8,10-11,17,19H,4-5,9,12-15H2,1-3H3 |
| InChI Key | VGHMBMCQWSCFEH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H30O |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7466 | 74.66% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5347 | 53.47% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8328 | 83.28% |
| P-glycoprotein inhibitior | - | 0.7686 | 76.86% |
| P-glycoprotein substrate | + | 0.5138 | 51.38% |
| CYP3A4 substrate | - | 0.5665 | 56.65% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.9633 | 96.33% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8760 | 87.60% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | + | 0.6179 | 61.79% |
| CYP2C8 inhibition | - | 0.8946 | 89.46% |
| CYP inhibitory promiscuity | - | 0.6178 | 61.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | + | 0.7629 | 76.29% |
| Eye irritation | - | 0.7570 | 75.70% |
| Skin irritation | + | 0.5983 | 59.83% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8452 | 84.52% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5695 | 56.95% |
| skin sensitisation | + | 0.8191 | 81.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6807 | 68.07% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7797 | 77.97% |
| Acute Oral Toxicity (c) | IV | 0.5474 | 54.74% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | - | 0.6121 | 61.21% |
| Thyroid receptor binding | - | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | - | 0.6241 | 62.41% |
| Aromatase binding | - | 0.6840 | 68.40% |
| PPAR gamma | - | 0.5754 | 57.54% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 98.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.77% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.43% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.88% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.61% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.26% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.65% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72756260 |
| LOTUS | LTS0249507 |
| wikiData | Q105285812 |