(5S)-3,5-Dimethyl-3-heptene-2-one
| Internal ID | e4052ee1-c3da-44c8-bde5-d41380dfc186 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (E,5S)-3,5-dimethylhept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h6-7H,5H2,1-4H3/b8-6+/t7-/m0/s1 |
| InChI Key | IGGLXFFDERYJLU-DGUDBNDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16O |
| Molecular Weight | 140.22 g/mol |
| Exact Mass | 140.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 111187-62-3 |
| (E,5S)-3,5-dimethylhept-3-en-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8880 | 88.80% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3311 | 33.11% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.9577 | 95.77% |
| P-glycoprotein substrate | - | 0.9770 | 97.70% |
| CYP3A4 substrate | - | 0.7055 | 70.55% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.9630 | 96.30% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.8829 | 88.29% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.6976 | 69.76% |
| CYP2C8 inhibition | - | 0.9860 | 98.60% |
| CYP inhibitory promiscuity | - | 0.5123 | 51.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4416 | 44.16% |
| Eye corrosion | + | 0.7834 | 78.34% |
| Eye irritation | + | 0.9190 | 91.90% |
| Skin irritation | + | 0.8430 | 84.30% |
| Skin corrosion | - | 0.8088 | 80.88% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6499 | 64.99% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9665 | 96.65% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5281 | 52.81% |
| Acute Oral Toxicity (c) | III | 0.6294 | 62.94% |
| Estrogen receptor binding | - | 0.9551 | 95.51% |
| Androgen receptor binding | - | 0.9028 | 90.28% |
| Thyroid receptor binding | - | 0.8649 | 86.49% |
| Glucocorticoid receptor binding | - | 0.9584 | 95.84% |
| Aromatase binding | - | 0.8760 | 87.60% |
| PPAR gamma | - | 0.9629 | 96.29% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7815 | 78.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.27% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.68% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.08% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13988336 |
| LOTUS | LTS0035642 |
| wikiData | Q104386148 |