16-Octadecenal
| Internal ID | 14355638-87eb-467d-83ac-ed9769dc50c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (E)-octadec-16-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-3,18H,4-17H2,1H3/b3-2+ |
| InChI Key | WTQUVMLIINDJCS-NSCUHMNNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H34O |
| Molecular Weight | 266.50 g/mol |
| Exact Mass | 266.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| 56554-87-1 |
| (E)-octadec-16-enal |
| RefChem:79054 |
| WTQUVMLIINDJCS-NSCUHMNNSA-N |
| (16E)-16-Octadecenal # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7657 | 76.57% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4004 | 40.04% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5625 | 56.25% |
| P-glycoprotein inhibitior | - | 0.8875 | 88.75% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7983 | 79.83% |
| CYP3A4 inhibition | - | 0.9845 | 98.45% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9585 | 95.85% |
| CYP2D6 inhibition | - | 0.9749 | 97.49% |
| CYP1A2 inhibition | + | 0.5686 | 56.86% |
| CYP2C8 inhibition | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.8642 | 86.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | + | 0.9937 | 99.37% |
| Eye irritation | + | 0.9638 | 96.38% |
| Skin irritation | + | 0.8940 | 89.40% |
| Skin corrosion | - | 0.8659 | 86.59% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6905 | 69.05% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5766 | 57.66% |
| skin sensitisation | + | 0.9099 | 90.99% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9954 | 99.54% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.7834 | 78.34% |
| Estrogen receptor binding | - | 0.6028 | 60.28% |
| Androgen receptor binding | - | 0.8276 | 82.76% |
| Thyroid receptor binding | + | 0.6904 | 69.04% |
| Glucocorticoid receptor binding | - | 0.7740 | 77.40% |
| Aromatase binding | - | 0.7482 | 74.82% |
| PPAR gamma | + | 0.8475 | 84.75% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.77% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.43% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
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 | 5367668 |
| NPASS | NPC71642 |
| LOTUS | LTS0213623 |
| wikiData | Q105312722 |