1-Methylocta-3,5-diene-1,2,6-tricarboxylic acid
| Internal ID | 6f39f35e-0acd-4ca6-a21c-0feae79f5fcc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 1-methylocta-3,5-diene-1,2,6-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) |
| InChI Key | VGXLURQUYDFNJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O6 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.5614 | 56.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7841 | 78.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9219 | 92.19% |
| CYP3A4 substrate | - | 0.6477 | 64.77% |
| CYP2C9 substrate | + | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.9135 | 91.35% |
| CYP3A4 inhibition | - | 0.9325 | 93.25% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.9304 | 93.04% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.9609 | 96.09% |
| CYP2C8 inhibition | - | 0.9393 | 93.93% |
| CYP inhibitory promiscuity | - | 0.9434 | 94.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5393 | 53.93% |
| Carcinogenicity (trinary) | Non-required | 0.6764 | 67.64% |
| Eye corrosion | - | 0.5537 | 55.37% |
| Eye irritation | - | 0.7299 | 72.99% |
| Skin irritation | + | 0.5846 | 58.46% |
| Skin corrosion | + | 0.6755 | 67.55% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7911 | 79.11% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6672 | 66.72% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6455 | 64.55% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.7743 | 77.43% |
| Androgen receptor binding | - | 0.7501 | 75.01% |
| Thyroid receptor binding | - | 0.7078 | 70.78% |
| Glucocorticoid receptor binding | - | 0.8247 | 82.47% |
| Aromatase binding | - | 0.8570 | 85.70% |
| PPAR gamma | - | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 | 91.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.38% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.67% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.05% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.83% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.47% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.10% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162933092 |
| LOTUS | LTS0212861 |
| wikiData | Q104199384 |