Tetradeca-4,6-dien-8,10,12-triyne-1,3-diol
| Internal ID | 7e4f3c28-db5c-433b-a0f5-a1453a7023d2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradeca-4,6-dien-8,10,12-triyne-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h8-11,14-16H,12-13H2,1H3 |
| InChI Key | XMJFPYKWMQDXTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O2 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | - | 0.6168 | 61.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5145 | 51.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | - | 0.9554 | 95.54% |
| P-glycoprotein substrate | - | 0.8815 | 88.15% |
| CYP3A4 substrate | - | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.7814 | 78.14% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8267 | 82.67% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.5548 | 55.48% |
| CYP2C8 inhibition | - | 0.9514 | 95.14% |
| CYP inhibitory promiscuity | - | 0.7321 | 73.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | + | 0.4899 | 48.99% |
| Eye irritation | - | 0.8710 | 87.10% |
| Skin irritation | + | 0.6187 | 61.87% |
| Skin corrosion | - | 0.5486 | 54.86% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5840 | 58.40% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5089 | 50.89% |
| skin sensitisation | - | 0.7248 | 72.48% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5369 | 53.69% |
| Acute Oral Toxicity (c) | II | 0.3454 | 34.54% |
| Estrogen receptor binding | - | 0.6116 | 61.16% |
| Androgen receptor binding | - | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | - | 0.4691 | 46.91% |
| Aromatase binding | - | 0.5637 | 56.37% |
| PPAR gamma | - | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.8453 | 84.53% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9670 | 96.70% |
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 | 93.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.61% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71356444 |
| LOTUS | LTS0060197 |
| wikiData | Q105331139 |