CID 152163026
| Internal ID | 131c01eb-abf8-451c-b853-5c3686bf08c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | hexadec-12-en-2-one |
| SMILES (Canonical) | CCCC=CCCCCCCCCCC(=O)C |
| SMILES (Isomeric) | CCCC=CCCCCCCCCCC(=O)C |
| InChI | InChI=1S/C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h5-6H,3-4,7-15H2,1-2H3 |
| InChI Key | VNPSPGBXAIZSOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O |
| Molecular Weight | 238.41 g/mol |
| Exact Mass | 238.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9277 | 92.77% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein inhibitior | - | 0.8926 | 89.26% |
| P-glycoprotein substrate | - | 0.9368 | 93.68% |
| CYP3A4 substrate | - | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9462 | 94.62% |
| CYP2C19 inhibition | - | 0.9536 | 95.36% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | + | 0.7766 | 77.66% |
| CYP2C8 inhibition | - | 0.9608 | 96.08% |
| CYP inhibitory promiscuity | - | 0.7751 | 77.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7313 | 73.13% |
| Eye corrosion | + | 0.9484 | 94.84% |
| Eye irritation | + | 0.9574 | 95.74% |
| Skin irritation | + | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6626 | 66.26% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.7625 | 76.25% |
| Androgen receptor binding | - | 0.9293 | 92.93% |
| Thyroid receptor binding | - | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | - | 0.7774 | 77.74% |
| Aromatase binding | - | 0.8094 | 80.94% |
| PPAR gamma | + | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6424 | 64.24% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 | 96.23% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.97% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.44% | 97.21% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.36% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.00% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.79% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.22% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.59% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 152163026 |
| LOTUS | LTS0263640 |
| wikiData | Q104199631 |