(E,7S)-tetradec-12-en-8,10-diyne-1,7,14-triol
| Internal ID | 603fbab1-74f4-4535-9228-8e86654f999c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,7S)-tetradec-12-en-8,10-diyne-1,7,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O3/c15-12-8-4-1-2-6-10-14(17)11-7-3-5-9-13-16/h4,8,14-17H,3,5,7,9,11-13H2/b8-4+/t14-/m1/s1 |
| InChI Key | BTXOEUIZGCRAQA-YOIVXCQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9241 | 92.41% |
| Caco-2 | - | 0.7452 | 74.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7528 | 75.28% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein substrate | - | 0.8412 | 84.12% |
| CYP3A4 substrate | - | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8625 | 86.25% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.8517 | 85.17% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8159 | 81.59% |
| CYP2C8 inhibition | - | 0.8876 | 88.76% |
| CYP inhibitory promiscuity | - | 0.8294 | 82.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6396 | 63.96% |
| Eye corrosion | + | 0.6235 | 62.35% |
| Eye irritation | - | 0.7043 | 70.43% |
| Skin irritation | - | 0.7066 | 70.66% |
| Skin corrosion | - | 0.8633 | 86.33% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3738 | 37.38% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5257 | 52.57% |
| skin sensitisation | - | 0.6176 | 61.76% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5618 | 56.18% |
| Acute Oral Toxicity (c) | III | 0.6279 | 62.79% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.5450 | 54.50% |
| Glucocorticoid receptor binding | + | 0.6328 | 63.28% |
| Aromatase binding | + | 0.5284 | 52.84% |
| PPAR gamma | + | 0.6139 | 61.39% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6893 | 68.93% |
| Fish aquatic toxicity | - | 0.7495 | 74.95% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.03% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.29% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.89% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.66% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.51% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
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 | 163192940 |
| LOTUS | LTS0240610 |
| wikiData | Q104945937 |