Hexadeca-6,8,14-trien-10,12-diyn-1-ol
| Internal ID | 4cc8c9dc-5f76-4e4d-9e6f-cee61a237e94 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | hexadeca-6,8,14-trien-10,12-diyn-1-ol |
| SMILES (Canonical) | CC=CC#CC#CC=CC=CCCCCCO |
| SMILES (Isomeric) | CC=CC#CC#CC=CC=CCCCCCO |
| InChI | InChI=1S/C16H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-3,8-11,17H,12-16H2,1H3 |
| InChI Key | YAJHFXRUFPTBLG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.7320 | 73.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4640 | 46.40% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8214 | 82.14% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | - | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.7877 | 78.77% |
| CYP3A4 inhibition | - | 0.8773 | 87.73% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.5745 | 57.45% |
| CYP2C8 inhibition | - | 0.8490 | 84.90% |
| CYP inhibitory promiscuity | - | 0.8161 | 81.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | + | 0.8009 | 80.09% |
| Eye irritation | - | 0.5203 | 52.03% |
| Skin irritation | + | 0.7242 | 72.42% |
| Skin corrosion | - | 0.8548 | 85.48% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3986 | 39.86% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5492 | 54.92% |
| skin sensitisation | + | 0.8058 | 80.58% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6691 | 66.91% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | + | 0.5335 | 53.35% |
| Androgen receptor binding | - | 0.5526 | 55.26% |
| Thyroid receptor binding | + | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | - | 0.5333 | 53.33% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.6268 | 62.68% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5987 | 59.87% |
| Fish aquatic toxicity | - | 0.5855 | 58.55% |
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 | 90.49% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.22% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.50% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.22% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85864583 |
| LOTUS | LTS0100126 |
| wikiData | Q105345418 |