2,4,6-Octatriynoic acid, methyl ester
| Internal ID | 295a676c-c758-44b6-a2d5-530061de0cee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl octa-2,4,6-triynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3 |
| InChI Key | CDCWFGFMJOMQLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H6O2 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 62796-54-7 |
| DTXSID20476521 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7504 | 75.04% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7263 | 72.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8990 | 89.90% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.9807 | 98.07% |
| CYP2C9 inhibition | - | 0.9342 | 93.42% |
| CYP2C19 inhibition | - | 0.9558 | 95.58% |
| CYP2D6 inhibition | - | 0.9714 | 97.14% |
| CYP1A2 inhibition | - | 0.8105 | 81.05% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6647 | 66.47% |
| Carcinogenicity (trinary) | Non-required | 0.6804 | 68.04% |
| Eye corrosion | + | 0.9944 | 99.44% |
| Eye irritation | + | 0.8500 | 85.00% |
| Skin irritation | + | 0.8529 | 85.29% |
| Skin corrosion | + | 0.7895 | 78.95% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7217 | 72.17% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | + | 0.6043 | 60.43% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7599 | 75.99% |
| Acute Oral Toxicity (c) | III | 0.5417 | 54.17% |
| Estrogen receptor binding | - | 0.8336 | 83.36% |
| Androgen receptor binding | - | 0.7272 | 72.72% |
| Thyroid receptor binding | - | 0.7469 | 74.69% |
| Glucocorticoid receptor binding | - | 0.7775 | 77.75% |
| Aromatase binding | - | 0.7441 | 74.41% |
| PPAR gamma | - | 0.8794 | 87.94% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5782 | 57.82% |
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 | 93.07% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.09% | 99.17% |
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 | 12051451 |
| LOTUS | LTS0150954 |
| wikiData | Q75067543 |