Dimethyl 2,8-decadiene-4,6-diynedioate
| Internal ID | 91de928a-3a48-445c-8662-f68e2ea5ff64 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | dimethyl deca-2,8-dien-4,6-diynedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H,1-2H3 |
| InChI Key | VFFGIPFZEMUIIP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | + | 0.5877 | 58.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein substrate | - | 0.9786 | 97.86% |
| CYP3A4 substrate | - | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.9321 | 93.21% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.9576 | 95.76% |
| CYP inhibitory promiscuity | - | 0.9042 | 90.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5981 | 59.81% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | + | 0.8707 | 87.07% |
| Eye irritation | - | 0.6199 | 61.99% |
| Skin irritation | + | 0.5666 | 56.66% |
| Skin corrosion | + | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5592 | 55.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5538 | 55.38% |
| skin sensitisation | + | 0.8568 | 85.68% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7687 | 76.87% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | - | 0.6007 | 60.07% |
| Androgen receptor binding | - | 0.7998 | 79.98% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | - | 0.6383 | 63.83% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8864 | 88.64% |
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 | 91.12% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71438337 |
| LOTUS | LTS0142111 |
| wikiData | Q105285214 |