Erinaceolactone E
| Internal ID | f511175b-0492-4e26-99bb-03c3789581b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2E,4S,6E)-8-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-4-methoxy-2,6-dimethylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O7/c1-11(7-13(25-3)8-12(2)19(22)23)5-6-14-17(26-4)9-15-16(18(14)21)10-27-20(15)24/h5,8-9,13,21H,6-7,10H2,1-4H3,(H,22,23)/b11-5+,12-8+/t13-/m0/s1 |
| InChI Key | GOGQLLWTHMPWQZ-ZTIQAZPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5521 | 55.21% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8178 | 81.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7492 | 74.92% |
| P-glycoprotein inhibitior | - | 0.5249 | 52.49% |
| P-glycoprotein substrate | - | 0.7024 | 70.24% |
| CYP3A4 substrate | + | 0.6240 | 62.40% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | + | 0.6212 | 62.12% |
| CYP2C9 inhibition | - | 0.7866 | 78.66% |
| CYP2C19 inhibition | - | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | + | 0.8173 | 81.73% |
| CYP2C8 inhibition | + | 0.5365 | 53.65% |
| CYP inhibitory promiscuity | - | 0.6487 | 64.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8632 | 86.32% |
| Skin irritation | - | 0.8684 | 86.84% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6186 | 61.86% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6681 | 66.81% |
| skin sensitisation | - | 0.7553 | 75.53% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6680 | 66.80% |
| Acute Oral Toxicity (c) | II | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.6331 | 63.31% |
| Thyroid receptor binding | + | 0.6638 | 66.38% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.6776 | 67.76% |
| PPAR gamma | + | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.8189 | 81.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.11% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.23% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.34% | 98.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.07% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.92% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.07% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.95% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.70% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.88% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.63% | 89.50% |
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 | 139591311 |
| LOTUS | LTS0037866 |
| wikiData | Q105013875 |