Erinaceolactone G
| Internal ID | f36fe6d9-9ce6-42cd-a575-f4c5ad87d96c |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate |
| SMILES (Canonical) | CC(CC1=C(C=C2C(=C1O)COC2=O)OC)CC(=O)OC |
| SMILES (Isomeric) | C[C@H](CC1=C(C=C2C(=C1O)COC2=O)OC)CC(=O)OC |
| InChI | InChI=1S/C15H18O6/c1-8(5-13(16)20-3)4-10-12(19-2)6-9-11(14(10)17)7-21-15(9)18/h6,8,17H,4-5,7H2,1-3H3/t8-/m1/s1 |
| InChI Key | VDLOVMGDCHFLEM-MRVPVSSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| RefChem:137582 |
| methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate |
| CHEBI:218511 |
| methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzouran-5-yl)-3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7747 | 77.47% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7746 | 77.46% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.8831 | 88.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6535 | 65.35% |
| P-glycoprotein inhibitior | - | 0.8407 | 84.07% |
| P-glycoprotein substrate | - | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.5586 | 55.86% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.7054 | 70.54% |
| CYP2C19 inhibition | - | 0.8111 | 81.11% |
| CYP2D6 inhibition | - | 0.9726 | 97.26% |
| CYP1A2 inhibition | + | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.7204 | 72.04% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.5696 | 56.96% |
| Skin irritation | - | 0.8680 | 86.80% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6823 | 68.23% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.7599 | 75.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.3803 | 38.03% |
| Estrogen receptor binding | + | 0.7747 | 77.47% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.8207 | 82.07% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5854 | 58.54% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 97.56% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 96.67% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.84% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.87% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.37% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.36% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.07% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.24% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.63% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.57% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591350 |
| LOTUS | LTS0273454 |
| wikiData | Q105284241 |