4-Methyl-9-phenylnona-4,6,8-trien-3-one
| Internal ID | 0d92fb51-187f-4c37-bb21-4bab694ae51f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4-methyl-9-phenylnona-4,6,8-trien-3-one |
| SMILES (Canonical) | CCC(=O)C(=CC=CC=CC1=CC=CC=C1)C |
| SMILES (Isomeric) | CCC(=O)C(=CC=CC=CC1=CC=CC=C1)C |
| InChI | InChI=1S/C16H18O/c1-3-16(17)14(2)10-6-4-7-11-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3 |
| InChI Key | SKODEUFDEDHSSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.18 |
| 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 | + | 0.9145 | 91.45% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5507 | 55.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7356 | 73.56% |
| P-glycoprotein inhibitior | - | 0.9302 | 93.02% |
| P-glycoprotein substrate | - | 0.9494 | 94.94% |
| CYP3A4 substrate | - | 0.6690 | 66.90% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8311 | 83.11% |
| CYP2C9 inhibition | - | 0.8482 | 84.82% |
| CYP2C19 inhibition | - | 0.5841 | 58.41% |
| CYP2D6 inhibition | - | 0.8476 | 84.76% |
| CYP1A2 inhibition | + | 0.6402 | 64.02% |
| CYP2C8 inhibition | - | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | + | 0.6822 | 68.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5081 | 50.81% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | + | 0.4704 | 47.04% |
| Eye irritation | + | 0.8234 | 82.34% |
| Skin irritation | + | 0.8702 | 87.02% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7216 | 72.16% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.9787 | 97.87% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.7474 | 74.74% |
| Estrogen receptor binding | + | 0.6643 | 66.43% |
| Androgen receptor binding | - | 0.7070 | 70.70% |
| Thyroid receptor binding | - | 0.7595 | 75.95% |
| Glucocorticoid receptor binding | - | 0.8624 | 86.24% |
| Aromatase binding | + | 0.5717 | 57.17% |
| PPAR gamma | - | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.9651 | 96.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9210 | 92.10% |
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 | 92.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.83% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.12% | 90.17% |
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 | 162979869 |
| LOTUS | LTS0033009 |
| wikiData | Q105254955 |