(3S,5R,6E,8E)-Deca-6,8-dien-1,3,5-triol
| Internal ID | a8ca033f-5709-458d-9a4c-b8e599afbb56 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,5R,6E,8E)-deca-6,8-diene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-5,9-13H,6-8H2,1H3/b3-2+,5-4+/t9-,10-/m0/s1 |
| InChI Key | RDEMBVWNDISGTG-WIGPCGMCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H18O3 |
| Molecular Weight | 186.25 g/mol |
| Exact Mass | 186.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (3S,5R,6E,8E)-Deca-6,8-dien-1,3,5-triol |
| RefChem:69387 |
| CHEBI:210115 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8824 | 88.24% |
| Caco-2 | + | 0.7691 | 76.91% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6865 | 68.65% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.8771 | 87.71% |
| CYP3A4 substrate | - | 0.6205 | 62.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7606 | 76.06% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.7132 | 71.32% |
| CYP2C8 inhibition | - | 0.9748 | 97.48% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.7181 | 71.81% |
| Eye irritation | - | 0.7175 | 71.75% |
| Skin irritation | - | 0.5706 | 57.06% |
| Skin corrosion | - | 0.8296 | 82.96% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6105 | 61.05% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5716 | 57.16% |
| Acute Oral Toxicity (c) | IV | 0.7000 | 70.00% |
| Estrogen receptor binding | - | 0.8648 | 86.48% |
| Androgen receptor binding | - | 0.7843 | 78.43% |
| Thyroid receptor binding | - | 0.6989 | 69.89% |
| Glucocorticoid receptor binding | + | 0.5575 | 55.75% |
| Aromatase binding | - | 0.8718 | 87.18% |
| PPAR gamma | - | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.8951 | 89.51% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.8978 | 89.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.79% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.50% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.99% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.83% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.41% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.78% | 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 | 10947351 |
| LOTUS | LTS0167402 |
| wikiData | Q77519529 |