4-[4-[Chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
| Internal ID | c2b7df98-0346-4ffd-bf6b-59806507d462 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | 4-[4-[chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29ClO7/c1-4-5-6-7-12(22)10-13-14(18(21)27-3)15(23)17-20(28-17,16(13)24)9-8-11(2)19(25)26/h8,12,16-18,22,24H,4-7,9-10H2,1-3H3,(H,25,26) |
| InChI Key | LLXPVCOJUSFMCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29ClO7 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 4-[4-[Chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76f17350-8511-11ee-8e25-25d88cf2228c.jpg "2D Structure of 4-[4-[Chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6746 | 67.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8109 | 81.09% |
| OATP1B3 inhibitior | + | 0.8706 | 87.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5652 | 56.52% |
| P-glycoprotein inhibitior | - | 0.7253 | 72.53% |
| P-glycoprotein substrate | - | 0.5596 | 55.96% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | + | 0.5402 | 54.02% |
| CYP2C9 inhibition | - | 0.6518 | 65.18% |
| CYP2C19 inhibition | - | 0.6229 | 62.29% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.7620 | 76.20% |
| CYP2C8 inhibition | - | 0.5649 | 56.49% |
| CYP inhibitory promiscuity | - | 0.9367 | 93.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.5980 | 59.80% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | - | 0.6141 | 61.41% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6661 | 66.61% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5360 | 53.60% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7947 | 79.47% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5916 | 59.16% |
| Acute Oral Toxicity (c) | III | 0.3711 | 37.11% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.5858 | 58.58% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5160 | 51.60% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.24% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.48% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.05% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.26% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.66% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.99% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.18% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.81% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.22% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.32% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.20% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162917007 |
| LOTUS | LTS0005848 |
| wikiData | Q104171080 |