16-Heptadecenal
| Internal ID | 48d2d2c7-58f2-4601-9495-bdfa37b9640a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | heptadec-16-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,17H,1,3-16H2 |
| InChI Key | JDOJVMJYUULLEN-UHFFFAOYSA-N |
| Popularity | 2 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 | 7.10 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| CHEBI:145712 |
| RefChem:1057557 |
| heptadec-16-enal |
| SCHEMBL31049885 |
| JDOJVMJYUULLEN-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6681 | 66.81% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6052 | 60.52% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6135 | 61.35% |
| P-glycoprotein inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein substrate | - | 0.9668 | 96.68% |
| CYP3A4 substrate | - | 0.6674 | 66.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7492 | 74.92% |
| CYP3A4 inhibition | - | 0.9566 | 95.66% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.9130 | 91.30% |
| CYP2D6 inhibition | - | 0.9722 | 97.22% |
| CYP1A2 inhibition | - | 0.5807 | 58.07% |
| CYP2C8 inhibition | - | 0.9709 | 97.09% |
| CYP inhibitory promiscuity | - | 0.8113 | 81.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | + | 0.9965 | 99.65% |
| Eye irritation | + | 0.9710 | 97.10% |
| Skin irritation | + | 0.7532 | 75.32% |
| Skin corrosion | - | 0.8612 | 86.12% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7474 | 74.74% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8778 | 87.78% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6943 | 69.43% |
| Acute Oral Toxicity (c) | III | 0.8421 | 84.21% |
| Estrogen receptor binding | - | 0.7042 | 70.42% |
| Androgen receptor binding | - | 0.8868 | 88.68% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | - | 0.6361 | 63.61% |
| Aromatase binding | - | 0.7179 | 71.79% |
| PPAR gamma | + | 0.7719 | 77.19% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7957 | 79.57% |
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 |
|---|---|---|---|---|
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.27% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.00% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 80.74% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.53% | 96.09% |
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