(R-(E))-5-Isopropyl-8-methylnona-6,8-dien-2-one
| Internal ID | 1f95d69a-1b93-4ea2-b998-c055e42241dd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (5R,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one |
| SMILES (Canonical) | CC(C)C(CCC(=O)C)C=CC(=C)C |
| SMILES (Isomeric) | CC(C)[C@@H](CCC(=O)C)/C=C/C(=C)C |
| InChI | InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1 |
| InChI Key | PQDRXUSSKFWCFA-STMXVASLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H22O |
| Molecular Weight | 194.31 g/mol |
| Exact Mass | 194.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (R-(E))-5-Isopropyl-8-methylnona-6,8-dien-2-one |
| UNII-F5Y0JW6609 |
| F5Y0JW6609 |
| EINECS 218-907-7 |
| 5-Isopropyl-8-methylnona-6,8-dien-2-one, (R-(E))- |
| 6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (R-(E))- |
| [R-(E)]-5-isopropyl-8-methylnona-6,8-dien-2-one |
| (?)-Solanone |
| (R-(Z))-5-Isopropyl-8-methylnona-6,8-dien-2-one |
| [R-(Z)]-5-isopropyl-8-methylnona-6,8-dien-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.8382 | 83.82% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.6104 | 61.04% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.8999 | 89.99% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.9432 | 94.32% |
| CYP2C9 inhibition | - | 0.9116 | 91.16% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.5756 | 57.56% |
| CYP2C8 inhibition | - | 0.9774 | 97.74% |
| CYP inhibitory promiscuity | - | 0.7690 | 76.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5805 | 58.05% |
| Eye corrosion | + | 0.7109 | 71.09% |
| Eye irritation | + | 0.8582 | 85.82% |
| Skin irritation | + | 0.8776 | 87.76% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4342 | 43.42% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9309 | 93.09% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.7810 | 78.10% |
| Estrogen receptor binding | - | 0.9324 | 93.24% |
| Androgen receptor binding | - | 0.9386 | 93.86% |
| Thyroid receptor binding | - | 0.6873 | 68.73% |
| Glucocorticoid receptor binding | - | 0.8389 | 83.89% |
| Aromatase binding | - | 0.8946 | 89.46% |
| PPAR gamma | - | 0.8576 | 85.76% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8067 | 80.67% |
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 | 92.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.04% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.82% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.32% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.61% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.49% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.99% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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