Ligerin
| Internal ID | 6ca88e7b-4cde-4e50-9782-94772a07948a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Epoxy fatty acids |
| IUPAC Name | 4-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-4-oxobutanoic acid |
| SMILES (Canonical) | CC(=CCC1C(O1)(C)C2C(C(CCC2(CCl)O)OC(=O)CCC(=O)O)OC)C |
| SMILES (Isomeric) | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(CCl)O)OC(=O)CCC(=O)O)OC)C |
| InChI | InChI=1S/C20H31ClO7/c1-12(2)5-6-14-19(3,28-14)18-17(26-4)13(9-10-20(18,25)11-21)27-16(24)8-7-15(22)23/h5,13-14,17-18,25H,6-11H2,1-4H3,(H,22,23)/t13-,14-,17-,18-,19+,20+/m1/s1 |
| InChI Key | FKTJAQKUCINAIF-JNYDFHNISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H31ClO7 |
| Molecular Weight | 418.90 g/mol |
| Exact Mass | 418.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL2332344 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.5863 | 58.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8399 | 83.99% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6292 | 62.92% |
| BSEP inhibitior | + | 0.8862 | 88.62% |
| P-glycoprotein inhibitior | - | 0.5380 | 53.80% |
| P-glycoprotein substrate | - | 0.6068 | 60.68% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.7498 | 74.98% |
| CYP2C19 inhibition | - | 0.7593 | 75.93% |
| CYP2D6 inhibition | - | 0.9157 | 91.57% |
| CYP1A2 inhibition | - | 0.8359 | 83.59% |
| CYP2C8 inhibition | - | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.9627 | 96.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8168 | 81.68% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.7108 | 71.08% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5821 | 58.21% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5007 | 50.07% |
| skin sensitisation | - | 0.7618 | 76.18% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5185 | 51.85% |
| Acute Oral Toxicity (c) | III | 0.4697 | 46.97% |
| Estrogen receptor binding | + | 0.8391 | 83.91% |
| Androgen receptor binding | + | 0.5364 | 53.64% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | + | 0.8566 | 85.66% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.6733 | 67.33% |
| Honey bee toxicity | - | 0.7021 | 70.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.80% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.05% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 96.46% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.17% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.13% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.63% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.32% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.27% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.27% | 92.62% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.82% | 86.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.34% | 94.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.12% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 66553197 |
| LOTUS | LTS0122608 |
| wikiData | Q77516312 |