4,6-Dimethyl-8-phenylocta-4,7-dien-2-one
| Internal ID | bf770106-519f-4d2e-82a8-26342b0d3af0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4,6-dimethyl-8-phenylocta-4,7-dien-2-one |
| SMILES (Canonical) | CC(C=CC1=CC=CC=C1)C=C(C)CC(=O)C |
| SMILES (Isomeric) | CC(C=CC1=CC=CC=C1)C=C(C)CC(=O)C |
| InChI | InChI=1S/C16H20O/c1-13(11-14(2)12-15(3)17)9-10-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3 |
| InChI Key | YJDWKXOTCMKVRE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9441 | 94.41% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4639 | 46.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.8734 | 87.34% |
| CYP3A4 substrate | - | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7807 | 78.07% |
| CYP3A4 inhibition | - | 0.7744 | 77.44% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.7470 | 74.70% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | - | 0.5740 | 57.40% |
| CYP2C8 inhibition | - | 0.8531 | 85.31% |
| CYP inhibitory promiscuity | + | 0.6053 | 60.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5664 | 56.64% |
| Carcinogenicity (trinary) | Non-required | 0.5285 | 52.85% |
| Eye corrosion | - | 0.6637 | 66.37% |
| Eye irritation | - | 0.5991 | 59.91% |
| Skin irritation | + | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7763 | 77.63% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6521 | 65.21% |
| skin sensitisation | + | 0.9772 | 97.72% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6955 | 69.55% |
| Acute Oral Toxicity (c) | III | 0.8448 | 84.48% |
| Estrogen receptor binding | - | 0.6452 | 64.52% |
| Androgen receptor binding | - | 0.7447 | 74.47% |
| Thyroid receptor binding | - | 0.7589 | 75.89% |
| Glucocorticoid receptor binding | - | 0.6694 | 66.94% |
| Aromatase binding | - | 0.6004 | 60.04% |
| PPAR gamma | - | 0.8792 | 87.92% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9009 | 90.09% |
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 | 96.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.92% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.12% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.90% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.08% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.08% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75244257 |
| LOTUS | LTS0246780 |
| wikiData | Q105349199 |