(E,5R)-tetradec-6-en-8,10,12-triyne-1,5-diol
| Internal ID | 45e57513-240c-485d-947b-c2d60ce5442c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,5R)-tetradec-6-en-8,10,12-triyne-1,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-11-14(16)12-9-10-13-15/h8,11,14-16H,9-10,12-13H2,1H3/b11-8+/t14-/m0/s1 |
| InChI Key | YTTHDWIKWNORFR-ZHZWZMEUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O2 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.7252 | 72.52% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6440 | 64.40% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.8696 | 86.96% |
| CYP3A4 substrate | - | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.7873 | 78.73% |
| CYP2C9 inhibition | - | 0.8242 | 82.42% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.5753 | 57.53% |
| CYP2C8 inhibition | - | 0.9348 | 93.48% |
| CYP inhibitory promiscuity | - | 0.6979 | 69.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.6415 | 64.15% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.6014 | 60.14% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5575 | 55.75% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5615 | 56.15% |
| skin sensitisation | + | 0.5306 | 53.06% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4620 | 46.20% |
| Estrogen receptor binding | - | 0.7170 | 71.70% |
| Androgen receptor binding | - | 0.7716 | 77.16% |
| Thyroid receptor binding | + | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | - | 0.4806 | 48.06% |
| Aromatase binding | - | 0.5928 | 59.28% |
| PPAR gamma | - | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8531 | 85.31% |
| Fish aquatic toxicity | - | 0.8770 | 87.70% |
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 | 94.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.44% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.70% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.22% | 92.86% |
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 | 162890630 |
| LOTUS | LTS0221981 |
| wikiData | Q105362014 |