4-(3-Hept-1-enyl-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl)-2-methylbut-2-enoic acid
| Internal ID | 5647cdf3-7f44-4578-ae3f-7886678e8f1c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 4-(3-hept-1-enyl-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl)-2-methylbut-2-enoic acid |
| SMILES (Canonical) | CCCCCC=CC1=CC(=O)C(C(C1O)(CC=C(C)C(=O)O)O)O |
| SMILES (Isomeric) | CCCCCC=CC1=CC(=O)C(C(C1O)(CC=C(C)C(=O)O)O)O |
| InChI | InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23) |
| InChI Key | KUKDHFMUSAZTFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O6 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8972 | 89.72% |
| Caco-2 | - | 0.6525 | 65.25% |
| Blood Brain Barrier | + | 0.6185 | 61.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8243 | 82.43% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.7501 | 75.01% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7157 | 71.57% |
| BSEP inhibitior | - | 0.4918 | 49.18% |
| P-glycoprotein inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein substrate | - | 0.6436 | 64.36% |
| CYP3A4 substrate | + | 0.5593 | 55.93% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.7095 | 70.95% |
| CYP2C9 inhibition | - | 0.8405 | 84.05% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.9295 | 92.95% |
| CYP2C8 inhibition | - | 0.7541 | 75.41% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6823 | 68.23% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | + | 0.4928 | 49.28% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.6622 | 66.22% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6612 | 66.12% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.6926 | 69.26% |
| Glucocorticoid receptor binding | + | 0.7059 | 70.59% |
| Aromatase binding | - | 0.5574 | 55.74% |
| PPAR gamma | + | 0.7693 | 76.93% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7260 | 72.60% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.52% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.52% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.62% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.26% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.85% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.89% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.08% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.77% | 91.49% |
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 | 162815161 |
| LOTUS | LTS0138788 |
| wikiData | Q104170605 |