4,9-Dioxodeca-2,7-dienoic acid
| Internal ID | 4c143f50-ec63-4cb5-89b0-5f01d45f5927 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | 4,9-dioxodeca-2,7-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-8(11)4-2-3-5-9(12)6-7-10(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14) |
| InChI Key | BALZUVMCNFVPTL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9080 | 90.80% |
| Caco-2 | + | 0.5902 | 59.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8297 | 82.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.9518 | 95.18% |
| CYP3A4 substrate | - | 0.6068 | 60.68% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.9498 | 94.98% |
| CYP2C19 inhibition | - | 0.9642 | 96.42% |
| CYP2D6 inhibition | - | 0.9635 | 96.35% |
| CYP1A2 inhibition | - | 0.9113 | 91.13% |
| CYP2C8 inhibition | - | 0.9709 | 97.09% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6601 | 66.01% |
| Carcinogenicity (trinary) | Non-required | 0.7274 | 72.74% |
| Eye corrosion | + | 0.8557 | 85.57% |
| Eye irritation | + | 0.7950 | 79.50% |
| Skin irritation | + | 0.6763 | 67.63% |
| Skin corrosion | + | 0.5935 | 59.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8002 | 80.02% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7480 | 74.80% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4873 | 48.73% |
| Acute Oral Toxicity (c) | III | 0.8644 | 86.44% |
| Estrogen receptor binding | - | 0.8200 | 82.00% |
| Androgen receptor binding | - | 0.8565 | 85.65% |
| Thyroid receptor binding | - | 0.8479 | 84.79% |
| Glucocorticoid receptor binding | - | 0.5443 | 54.43% |
| Aromatase binding | - | 0.6412 | 64.12% |
| PPAR gamma | - | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5537 | 55.37% |
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 | 87.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.28% | 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 | 85106808 |
| LOTUS | LTS0255705 |
| wikiData | Q104922288 |