1-Methoxy-dec-2-ene-4,6,8-triyne
| Internal ID | 26c4c499-2362-4305-a19f-f3be236414fa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (E)-1-methoxydec-2-en-4,6,8-triyne |
| SMILES (Canonical) | CC#CC#CC#CC=CCOC |
| SMILES (Isomeric) | CC#CC#CC#C/C=C/COC |
| InChI | InChI=1S/C11H10O/c1-3-4-5-6-7-8-9-10-11-12-2/h9-10H,11H2,1-2H3/b10-9+ |
| InChI Key | PZLZEXRSLQTBJE-MDZDMXLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10O |
| Molecular Weight | 158.20 g/mol |
| Exact Mass | 158.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.5779 | 57.79% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4365 | 43.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.9376 | 93.76% |
| CYP3A4 substrate | - | 0.5554 | 55.54% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.7999 | 79.99% |
| CYP3A4 inhibition | - | 0.9709 | 97.09% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.8863 | 88.63% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.9180 | 91.80% |
| CYP inhibitory promiscuity | - | 0.8217 | 82.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5473 | 54.73% |
| Carcinogenicity (trinary) | Non-required | 0.4509 | 45.09% |
| Eye corrosion | + | 0.6869 | 68.69% |
| Eye irritation | + | 0.5686 | 56.86% |
| Skin irritation | + | 0.6349 | 63.49% |
| Skin corrosion | - | 0.8568 | 85.68% |
| Ames mutagenesis | + | 0.5846 | 58.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5914 | 59.14% |
| Micronuclear | - | 0.9441 | 94.41% |
| Hepatotoxicity | + | 0.6874 | 68.74% |
| skin sensitisation | + | 0.8409 | 84.09% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7034 | 70.34% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7444 | 74.44% |
| Acute Oral Toxicity (c) | III | 0.8477 | 84.77% |
| Estrogen receptor binding | - | 0.8126 | 81.26% |
| Androgen receptor binding | - | 0.8052 | 80.52% |
| Thyroid receptor binding | - | 0.6171 | 61.71% |
| Glucocorticoid receptor binding | - | 0.6260 | 62.60% |
| Aromatase binding | - | 0.6477 | 64.77% |
| PPAR gamma | - | 0.8050 | 80.50% |
| Honey bee toxicity | - | 0.7298 | 72.98% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4585 | 45.85% |
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 | 90.36% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584845 |
| LOTUS | LTS0055574 |
| wikiData | Q77376841 |