Erinacerin S
| Internal ID | dd436308-5b1d-4ece-ac26-19d748c3ccc2 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO6/c1-9(4-3-5-10(2)18(24)25)6-7-11-13(20)8-12-14(15(11)21)17(23)19-16(12)22/h5-6,8,20-21H,3-4,7H2,1-2H3,(H,24,25)(H,19,22,23)/b9-6+,10-5+ |
| InChI Key | UCVWIZICIZWNPQ-TXFIJWAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H19NO6 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 345.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.7056 | 70.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.7822 | 78.22% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.5090 | 50.90% |
| P-glycoprotein inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | - | 0.7746 | 77.46% |
| CYP2C9 inhibition | - | 0.7431 | 74.31% |
| CYP2C19 inhibition | - | 0.6878 | 68.78% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | + | 0.5972 | 59.72% |
| CYP2C8 inhibition | - | 0.6340 | 63.40% |
| CYP inhibitory promiscuity | - | 0.5164 | 51.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6093 | 60.93% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8437 | 84.37% |
| Skin irritation | - | 0.7818 | 78.18% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5413 | 54.13% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8862 | 88.62% |
| Acute Oral Toxicity (c) | III | 0.4911 | 49.11% |
| Estrogen receptor binding | + | 0.6638 | 66.38% |
| Androgen receptor binding | + | 0.5670 | 56.70% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8253 | 82.53% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.08% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.35% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.08% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.74% | 80.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.40% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.48% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.27% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.89% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.38% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.09% | 91.19% |
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 | 132599517 |
| LOTUS | LTS0144249 |
| wikiData | Q77279967 |