Erinacerin B
| Internal ID | 3d095f00-a79d-45d3-b395-2d3a81b87134 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,13,20-21H,6,8,10H2,1-4H3/b12-5+/t13-/m1/s1 |
| InChI Key | IEEOEOCAXCAZFD-YQJFHSMKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| SCHEMBL15828325 |
| 4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzofuran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8139 | 81.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6765 | 67.65% |
| P-glycoprotein inhibitior | - | 0.7199 | 71.99% |
| P-glycoprotein substrate | - | 0.6903 | 69.03% |
| CYP3A4 substrate | + | 0.6036 | 60.36% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7840 | 78.40% |
| CYP3A4 inhibition | + | 0.7229 | 72.29% |
| CYP2C9 inhibition | - | 0.7135 | 71.35% |
| CYP2C19 inhibition | - | 0.6769 | 67.69% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | + | 0.8453 | 84.53% |
| CYP2C8 inhibition | - | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | - | 0.6136 | 61.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.7524 | 75.24% |
| Skin irritation | - | 0.8526 | 85.26% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6776 | 67.76% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7104 | 71.04% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7598 | 75.98% |
| Acute Oral Toxicity (c) | II | 0.4111 | 41.11% |
| Estrogen receptor binding | + | 0.7402 | 74.02% |
| Androgen receptor binding | + | 0.5889 | 58.89% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.7214 | 72.14% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | + | 0.7954 | 79.54% |
| Honey bee toxicity | - | 0.7665 | 76.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.88% | 98.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 93.48% | 98.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.76% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.35% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.28% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.71% | 91.49% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.68% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11515478 |
| LOTUS | LTS0086737 |
| wikiData | Q77516179 |