(2E,4E)-octa-2,4-diene-1,6,7-triol
| Internal ID | 349ff6e3-665d-4005-a4b1-4c9c7c53293a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2E,4E)-octa-2,4-diene-1,6,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O3/c1-7(10)8(11)5-3-2-4-6-9/h2-5,7-11H,6H2,1H3/b4-2+,5-3+ |
| InChI Key | LSPIBEIDSFWFRY-ZUVMSYQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.19 g/mol |
| Exact Mass | 158.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9568 | 95.68% |
| Caco-2 | + | 0.6771 | 67.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein substrate | - | 0.9611 | 96.11% |
| CYP3A4 substrate | - | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.9281 | 92.81% |
| CYP2C9 inhibition | - | 0.8674 | 86.74% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | - | 0.8500 | 85.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5940 | 59.40% |
| Carcinogenicity (trinary) | Non-required | 0.7037 | 70.37% |
| Eye corrosion | + | 0.6946 | 69.46% |
| Eye irritation | - | 0.6861 | 68.61% |
| Skin irritation | + | 0.5764 | 57.64% |
| Skin corrosion | + | 0.5091 | 50.91% |
| Ames mutagenesis | - | 0.5915 | 59.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7597 | 75.97% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5157 | 51.57% |
| skin sensitisation | - | 0.6858 | 68.58% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.5502 | 55.02% |
| Estrogen receptor binding | - | 0.9652 | 96.52% |
| Androgen receptor binding | - | 0.8420 | 84.20% |
| Thyroid receptor binding | - | 0.7278 | 72.78% |
| Glucocorticoid receptor binding | - | 0.6664 | 66.64% |
| Aromatase binding | - | 0.9199 | 91.99% |
| PPAR gamma | - | 0.8378 | 83.78% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.8465 | 84.65% |
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 | 89.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.52% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.86% | 97.29% |
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 | 139591691 |
| LOTUS | LTS0201623 |
| wikiData | Q105156704 |