3-Methyl-8-phenylocta-5,7-dien-2-one
| Internal ID | 1410f66a-a77f-451c-9ce2-f33e5a9e7e68 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 3-methyl-8-phenylocta-5,7-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-8,10-13H,9H2,1-2H3 |
| InChI Key | KJVVKOWXNRGZDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9141 | 91.41% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5960 | 59.60% |
| P-glycoprotein inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7807 | 78.07% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.7928 | 79.28% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | + | 0.6460 | 64.60% |
| CYP2C8 inhibition | - | 0.9207 | 92.07% |
| CYP inhibitory promiscuity | - | 0.6268 | 62.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5036 | 50.36% |
| Carcinogenicity (trinary) | Non-required | 0.7163 | 71.63% |
| Eye corrosion | + | 0.8117 | 81.17% |
| Eye irritation | - | 0.6381 | 63.81% |
| Skin irritation | + | 0.8914 | 89.14% |
| Skin corrosion | - | 0.8300 | 83.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6521 | 65.21% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.9841 | 98.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.8127 | 81.27% |
| Estrogen receptor binding | - | 0.5834 | 58.34% |
| Androgen receptor binding | - | 0.6043 | 60.43% |
| Thyroid receptor binding | - | 0.7784 | 77.84% |
| Glucocorticoid receptor binding | - | 0.8457 | 84.57% |
| Aromatase binding | - | 0.6170 | 61.70% |
| PPAR gamma | - | 0.8767 | 87.67% |
| Honey bee toxicity | - | 0.9664 | 96.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 94.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.39% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.69% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.33% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.52% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.58% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.62% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.03% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162960343 |
| LOTUS | LTS0268386 |
| wikiData | Q105141991 |