Heptadec-10-EN-2-one
| Internal ID | 6290f27b-e37c-41df-8874-6f672dcdf4d7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | heptadec-10-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h8-9H,3-7,10-16H2,1-2H3 |
| InChI Key | KZXNFRBVPGNOIW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H32O |
| Molecular Weight | 252.40 g/mol |
| Exact Mass | 252.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9415 | 94.15% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6123 | 61.23% |
| P-glycoprotein inhibitior | - | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.6583 | 65.83% |
| 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 | - | 0.9476 | 94.76% |
| 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 | + | 0.9713 | 97.13% |
| Skin irritation | + | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7552 | 75.52% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5515 | 55.15% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.9122 | 91.22% |
| Androgen receptor binding | - | 0.8568 | 85.68% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | - | 0.8977 | 89.77% |
| Aromatase binding | - | 0.8740 | 87.40% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.9907 | 99.07% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.9224 | 92.24% |
| 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 | 97.53% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.93% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.98% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.61% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.92% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.91% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.52% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.05% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.71% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.99% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.71% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.91% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.46% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.44% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 192244 |
| LOTUS | LTS0249839 |
| wikiData | Q105148502 |