3-Hydroxytetradeca-4,6,12-trien-8,10-diynyl acetate
| Internal ID | 4f2b71f1-4329-4b67-b426-5757eab72ab8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 3-hydroxytetradeca-4,6,12-trien-8,10-diynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(18)13-14-19-15(2)17/h3-4,9-12,16,18H,13-14H2,1-2H3 |
| InChI Key | UMIDUSJZZKFUNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O3 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6775 | 67.75% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6086 | 60.86% |
| P-glycoprotein inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.9216 | 92.16% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.7501 | 75.01% |
| CYP2C8 inhibition | - | 0.8889 | 88.89% |
| CYP inhibitory promiscuity | - | 0.8777 | 87.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.7203 | 72.03% |
| Eye corrosion | + | 0.6025 | 60.25% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | + | 0.6053 | 60.53% |
| Skin corrosion | - | 0.5340 | 53.40% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5360 | 53.60% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.6110 | 61.10% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8713 | 87.13% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7158 | 71.58% |
| Acute Oral Toxicity (c) | I | 0.4146 | 41.46% |
| Estrogen receptor binding | + | 0.5292 | 52.92% |
| Androgen receptor binding | - | 0.7016 | 70.16% |
| Thyroid receptor binding | - | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | + | 0.5950 | 59.50% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4742 | 47.42% |
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 | 95.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.93% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.42% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.21% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.91% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.83% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.09% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162934325 |
| LOTUS | LTS0244521 |
| wikiData | Q105275566 |