(e)-6-Heptacosen-5-one
| Internal ID | 1433189c-53ef-4025-936a-f523dfbed256 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | (E)-heptacos-6-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H52O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27(28)25-6-4-2/h24,26H,3-23,25H2,1-2H3/b26-24+ |
| InChI Key | BVNVXEMVVHSCAF-SHHOIMCASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H52O |
| Molecular Weight | 392.70 g/mol |
| Exact Mass | 392.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 9.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5813 | 58.13% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6271 | 62.71% |
| P-glycoprotein inhibitior | - | 0.7100 | 71.00% |
| P-glycoprotein substrate | - | 0.9606 | 96.06% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| 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 | - | 0.8806 | 88.06% |
| 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 | + | 0.9197 | 91.97% |
| Skin irritation | + | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4168 | 41.68% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6566 | 65.66% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6103 | 61.03% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.4931 | 49.31% |
| Androgen receptor binding | - | 0.8057 | 80.57% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | - | 0.6357 | 63.57% |
| Aromatase binding | - | 0.7200 | 72.00% |
| PPAR gamma | + | 0.6429 | 64.29% |
| Honey bee toxicity | - | 0.9908 | 99.08% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8924 | 89.24% |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.35% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.61% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.36% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.71% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.64% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.42% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.13% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.80% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.25% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.69% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.33% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.73% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.12% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 129845784 |
| LOTUS | LTS0085179 |
| wikiData | Q104946717 |