Methyl 2-decene-4,6,8-triynoate
| Internal ID | 9f2510f4-276c-40ff-8e1b-8f5e394af535 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl dec-2-en-4,6,8-triynoate |
| SMILES (Canonical) | CC#CC#CC#CC=CC(=O)OC |
| SMILES (Isomeric) | CC#CC#CC#CC=CC(=O)OC |
| InChI | InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3 |
| InChI Key | LBAVIXQTLKRIGP-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H8O2 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL4456566 |
| DTXSID001303653 |
| 7329-73-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5076 | 50.76% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6115 | 61.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.9704 | 97.04% |
| P-glycoprotein substrate | - | 0.9614 | 96.14% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.9696 | 96.96% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.9357 | 93.57% |
| CYP2D6 inhibition | - | 0.9695 | 96.95% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.8674 | 86.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6747 | 67.47% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | + | 0.9747 | 97.47% |
| Eye irritation | + | 0.7972 | 79.72% |
| Skin irritation | + | 0.8380 | 83.80% |
| Skin corrosion | + | 0.7137 | 71.37% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6080 | 60.80% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5163 | 51.63% |
| skin sensitisation | + | 0.8692 | 86.92% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7720 | 77.20% |
| Acute Oral Toxicity (c) | III | 0.7606 | 76.06% |
| Estrogen receptor binding | - | 0.8253 | 82.53% |
| Androgen receptor binding | - | 0.7467 | 74.67% |
| Thyroid receptor binding | - | 0.6095 | 60.95% |
| Glucocorticoid receptor binding | - | 0.6997 | 69.97% |
| Aromatase binding | - | 0.6679 | 66.79% |
| PPAR gamma | - | 0.7626 | 76.26% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6763 | 67.63% |
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 | 90.11% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75958 |
| LOTUS | LTS0221613 |
| wikiData | Q105149144 |