Erinaceolactone H
| Internal ID | 6f416b6f-cc87-481a-ab00-ebcbe39dd029 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | methyl 5-methoxy-7-oxo-2,3,4,9-tetrahydrofuro[3,4-h]chromene-2-carboxylate |
| SMILES (Canonical) | COC1=C2CCC(OC2=C3COC(=O)C3=C1)C(=O)OC |
| SMILES (Isomeric) | COC1=C2CCC(OC2=C3COC(=O)C3=C1)C(=O)OC |
| InChI | InChI=1S/C14H14O6/c1-17-11-5-8-9(6-19-13(8)15)12-7(11)3-4-10(20-12)14(16)18-2/h5,10H,3-4,6H2,1-2H3 |
| InChI Key | XPOCUTCAEMHONG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14O6 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | + | 0.8931 | 89.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8409 | 84.09% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | - | 0.8827 | 88.27% |
| P-glycoprotein substrate | - | 0.7831 | 78.31% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8183 | 81.83% |
| CYP3A4 inhibition | - | 0.7487 | 74.87% |
| CYP2C9 inhibition | + | 0.6158 | 61.58% |
| CYP2C19 inhibition | + | 0.7703 | 77.03% |
| CYP2D6 inhibition | - | 0.7653 | 76.53% |
| CYP1A2 inhibition | + | 0.8233 | 82.33% |
| CYP2C8 inhibition | - | 0.7269 | 72.69% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | - | 0.7684 | 76.84% |
| Skin irritation | - | 0.8660 | 86.60% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6711 | 67.11% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7380 | 73.80% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6417 | 64.17% |
| Acute Oral Toxicity (c) | III | 0.4733 | 47.33% |
| Estrogen receptor binding | + | 0.7698 | 76.98% |
| Androgen receptor binding | + | 0.6367 | 63.67% |
| Thyroid receptor binding | - | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | - | 0.4782 | 47.82% |
| Aromatase binding | - | 0.8125 | 81.25% |
| PPAR gamma | - | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.8371 | 83.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.7792 | 77.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.80% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.67% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.02% | 97.14% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 88.00% | 98.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.75% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.24% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
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 | 139591349 |
| LOTUS | LTS0085663 |
| wikiData | Q104201221 |