Dec-2-en-4,6,8-triyne-1,10-diol
| Internal ID | ea31bf21-6b6e-4a0b-9642-2b101c91a81c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | dec-2-en-4,6,8-triyne-1,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5,7,11-12H,9-10H2 |
| InChI Key | MCKDNOKTMYJQHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H8O2 |
| Molecular Weight | 160.17 g/mol |
| Exact Mass | 160.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4252 | 42.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.9644 | 96.44% |
| CYP3A4 substrate | - | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8568 | 85.68% |
| CYP2D6 inhibition | - | 0.9685 | 96.85% |
| CYP1A2 inhibition | - | 0.7191 | 71.91% |
| CYP2C8 inhibition | - | 0.9277 | 92.77% |
| CYP inhibitory promiscuity | - | 0.7771 | 77.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5883 | 58.83% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | + | 0.9739 | 97.39% |
| Eye irritation | - | 0.5861 | 58.61% |
| Skin irritation | + | 0.8064 | 80.64% |
| Skin corrosion | + | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7425 | 74.25% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6018 | 60.18% |
| skin sensitisation | + | 0.4910 | 49.10% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | II | 0.4832 | 48.32% |
| Estrogen receptor binding | - | 0.8504 | 85.04% |
| Androgen receptor binding | - | 0.8005 | 80.05% |
| Thyroid receptor binding | - | 0.6972 | 69.72% |
| Glucocorticoid receptor binding | - | 0.7533 | 75.33% |
| Aromatase binding | - | 0.6445 | 64.45% |
| PPAR gamma | - | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.7831 | 78.31% |
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 | 81.22% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.19% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162951972 |
| LOTUS | LTS0051233 |
| wikiData | Q105161269 |