6-(1,4-Dihydroxy-3,6-dimethylcyclohex-2-en-1-yl)-3-methylhexa-2,4-dienoic acid
| Internal ID | 3884b90d-f174-4bd4-8bd5-b3d4b05a18c9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 6-(1,4-dihydroxy-3,6-dimethylcyclohex-2-en-1-yl)-3-methylhexa-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(C(=CC1(CC=CC(=CC(=O)O)C)O)C)O |
| SMILES (Isomeric) | CC1CC(C(=CC1(CC=CC(=CC(=O)O)C)O)C)O |
| InChI | InChI=1S/C15H22O4/c1-10(7-14(17)18)5-4-6-15(19)9-11(2)13(16)8-12(15)3/h4-5,7,9,12-13,16,19H,6,8H2,1-3H3,(H,17,18) |
| InChI Key | MCONZHNXUHLJGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6398 | 63.98% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4716 | 47.16% |
| P-glycoprotein inhibitior | - | 0.9688 | 96.88% |
| P-glycoprotein substrate | - | 0.6065 | 60.65% |
| CYP3A4 substrate | + | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.9081 | 90.81% |
| CYP3A4 inhibition | - | 0.8390 | 83.90% |
| CYP2C9 inhibition | - | 0.9325 | 93.25% |
| CYP2C19 inhibition | - | 0.9380 | 93.80% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.9620 | 96.20% |
| CYP2C8 inhibition | - | 0.8734 | 87.34% |
| CYP inhibitory promiscuity | - | 0.9464 | 94.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7956 | 79.56% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5831 | 58.31% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5175 | 51.75% |
| skin sensitisation | + | 0.6930 | 69.30% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.6163 | 61.63% |
| Androgen receptor binding | - | 0.7428 | 74.28% |
| Thyroid receptor binding | - | 0.5057 | 50.57% |
| Glucocorticoid receptor binding | + | 0.5434 | 54.34% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6175 | 61.75% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 93.77% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 90.15% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.85% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.44% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.23% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588466 |
| LOTUS | LTS0073650 |
| wikiData | Q104171558 |