Erinacerin R
| Internal ID | fbb41bb8-90df-4854-99b1-11f82fb80ea0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | ethyl (E)-6-(4,6-dihydroxy-1-oxo-2,3-dihydroisoindol-5-yl)-4-methylhex-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO5/c1-3-23-15(20)7-5-10(2)4-6-11-14(19)8-12-13(16(11)21)9-18-17(12)22/h4,8,19,21H,3,5-7,9H2,1-2H3,(H,18,22)/b10-4+ |
| InChI Key | DJPYXBQXHRJAHM-ONNFQVAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H21NO5 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| ethyl (E)-6-(4,6-dihydroxy-1-oxo-2,3-dihydroisoindol-5-yl)-4-methylhex-4-enoate |
| RefChem:137600 |
| CHEBI:216715 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.6556 | 65.56% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8127 | 81.27% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | - | 0.8416 | 84.16% |
| P-glycoprotein substrate | - | 0.7593 | 75.93% |
| CYP3A4 substrate | + | 0.5622 | 56.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | + | 0.5346 | 53.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7237 | 72.37% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9213 | 92.13% |
| Acute Oral Toxicity (c) | III | 0.6277 | 62.77% |
| Estrogen receptor binding | + | 0.6246 | 62.46% |
| Androgen receptor binding | - | 0.6175 | 61.75% |
| Thyroid receptor binding | + | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.6767 | 67.67% |
| Aromatase binding | - | 0.5530 | 55.30% |
| PPAR gamma | + | 0.8086 | 80.86% |
| Honey bee toxicity | - | 0.8663 | 86.63% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 98.15% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.45% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.84% | 95.64% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.97% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.88% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.47% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.31% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.64% | 92.68% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.56% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.62% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.49% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.09% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132599516 |
| LOTUS | LTS0118130 |
| wikiData | Q77499739 |