8-Nonen-2-one
| Internal ID | 81b12843-282a-4f20-808c-0971e4b6389a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | non-8-en-2-one |
| SMILES (Canonical) | CC(=O)CCCCCC=C |
| SMILES (Isomeric) | CC(=O)CCCCCC=C |
| InChI | InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3 |
| InChI Key | OIFXLYCBBBXCIB-UHFFFAOYSA-N |
| Popularity | 15 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 | 2.50 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 5009-32-5 |
| UNII-AWX3860ECA |
| AWX3860ECA |
| FEMA NO. 4408 |
| 8-NONEN-2-ONE [FHFI] |
| DTXSID90198203 |
| RefChem:107291 |
| DTXCID80120694 |
| OIFXLYCBBBXCIB-UHFFFAOYSA-N |
| non-8-en-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 | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.9019 | 90.19% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.4642 | 46.42% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8920 | 89.20% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | - | 0.9641 | 96.41% |
| CYP3A4 substrate | - | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.9739 | 97.39% |
| CYP2C9 inhibition | - | 0.9389 | 93.89% |
| CYP2C19 inhibition | - | 0.9291 | 92.91% |
| CYP2D6 inhibition | - | 0.9683 | 96.83% |
| CYP1A2 inhibition | + | 0.6990 | 69.90% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | + | 0.9699 | 96.99% |
| Eye irritation | + | 0.9802 | 98.02% |
| Skin irritation | + | 0.8577 | 85.77% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6981 | 69.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9152 | 91.52% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.7409 | 74.09% |
| Estrogen receptor binding | - | 0.9660 | 96.60% |
| Androgen receptor binding | - | 0.9570 | 95.70% |
| Thyroid receptor binding | - | 0.8424 | 84.24% |
| Glucocorticoid receptor binding | - | 0.7788 | 77.88% |
| Aromatase binding | - | 0.8276 | 82.76% |
| PPAR gamma | - | 0.8569 | 85.69% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | + | 0.9345 | 93.45% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.97% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.77% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.61% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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