(9E,16E)-octadeca-9,16-dien-12,14-diynal
| Internal ID | d54bec55-15c0-49c7-aec7-38c5f43969df |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (9E,16E)-octadeca-9,16-dien-12,14-diynal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-3,9-10,18H,8,11-17H2,1H3/b3-2+,10-9+ |
| InChI Key | KBJVYYKOJNCSDO-SCIPBJTFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5980 | 59.80% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7055 | 70.55% |
| P-glycoprotein inhibitior | - | 0.8238 | 82.38% |
| P-glycoprotein substrate | - | 0.7869 | 78.69% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9733 | 97.33% |
| CYP1A2 inhibition | + | 0.5740 | 57.40% |
| CYP2C8 inhibition | - | 0.8498 | 84.98% |
| CYP inhibitory promiscuity | - | 0.7305 | 73.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | + | 0.9893 | 98.93% |
| Eye irritation | + | 0.5920 | 59.20% |
| Skin irritation | + | 0.7424 | 74.24% |
| Skin corrosion | - | 0.8209 | 82.09% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6428 | 64.28% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | + | 0.8862 | 88.62% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9288 | 92.88% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7184 | 71.84% |
| Acute Oral Toxicity (c) | III | 0.8288 | 82.88% |
| Estrogen receptor binding | + | 0.5524 | 55.24% |
| Androgen receptor binding | - | 0.6869 | 68.69% |
| Thyroid receptor binding | + | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | - | 0.7048 | 70.48% |
| Aromatase binding | + | 0.5290 | 52.90% |
| PPAR gamma | + | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7241 | 72.41% |
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 | 89.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.47% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.34% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15081400 |
| LOTUS | LTS0141726 |
| wikiData | Q105138296 |