(E,3R)-tetradec-12-en-8,10-diyne-1,3,14-triol
| Internal ID | 6ddc9ff4-02b5-4a7c-bb3e-40736c3d8b6a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,3R)-tetradec-12-en-8,10-diyne-1,3,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h7,9,14-17H,4,6,8,10-13H2/b9-7+/t14-/m1/s1 |
| InChI Key | KTWDSVIDMBPILJ-RCQQVGEISA-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 | 1.40 |
| 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 | + | 0.8018 | 80.18% |
| Caco-2 | - | 0.7500 | 75.00% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.8462 | 84.62% |
| P-glycoprotein inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | - | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8618 | 86.18% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.8134 | 81.34% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.7288 | 72.88% |
| CYP2C8 inhibition | - | 0.8690 | 86.90% |
| CYP inhibitory promiscuity | - | 0.8009 | 80.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6311 | 63.11% |
| Eye corrosion | - | 0.6918 | 69.18% |
| Eye irritation | - | 0.7051 | 70.51% |
| Skin irritation | - | 0.7003 | 70.03% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4583 | 45.83% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5181 | 51.81% |
| skin sensitisation | - | 0.7972 | 79.72% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5859 | 58.59% |
| Acute Oral Toxicity (c) | III | 0.4606 | 46.06% |
| Estrogen receptor binding | - | 0.4857 | 48.57% |
| Androgen receptor binding | - | 0.6834 | 68.34% |
| Thyroid receptor binding | - | 0.4928 | 49.28% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | - | 0.5541 | 55.41% |
| PPAR gamma | + | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.8282 | 82.82% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8555 | 85.55% |
| Fish aquatic toxicity | - | 0.7980 | 79.80% |
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 | 91.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.97% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.59% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.28% | 87.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.09% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.79% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.53% | 86.92% |
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 | 163033469 |
| LOTUS | LTS0052925 |
| wikiData | Q105145989 |