4,6,12-Tetradecatriene-8,10-diyne-1,3,14-triol
| Internal ID | 61e790c0-3b76-4b69-962f-3353f56a8ed6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol |
| SMILES (Canonical) | C(CO)C(C=CC=CC#CC#CC=CCO)O |
| SMILES (Isomeric) | C(CO)C(C=CC=CC#CC#CC=CCO)O |
| InChI | InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2 |
| InChI Key | QQSKRWNYOUTNSM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8622 | 86.22% |
| Caco-2 | - | 0.8204 | 82.04% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein inhibitior | - | 0.9323 | 93.23% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | - | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.8161 | 81.61% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.6809 | 68.09% |
| CYP2C8 inhibition | - | 0.9298 | 92.98% |
| CYP inhibitory promiscuity | - | 0.7935 | 79.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | + | 0.4724 | 47.24% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | + | 0.5657 | 56.57% |
| Skin corrosion | - | 0.6031 | 60.31% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6390 | 63.90% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5180 | 51.80% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4932 | 49.32% |
| Acute Oral Toxicity (c) | III | 0.3735 | 37.35% |
| Estrogen receptor binding | + | 0.6611 | 66.11% |
| Androgen receptor binding | - | 0.7557 | 75.57% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | + | 0.6510 | 65.10% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9606 | 96.06% |
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 | 87.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.56% | 83.82% |
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 | 54242098 |
| LOTUS | LTS0152328 |
| wikiData | Q105226024 |