Erinacerin H
| Internal ID | e1cb0df2-d3a9-4f84-999e-605fbcc62d38 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | methyl (E)-6-(4,6-dihydroxy-1-oxo-2,3-dihydroisoindol-5-yl)-4-methylhex-3-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO5/c1-9(4-6-14(19)22-2)3-5-10-13(18)7-11-12(15(10)20)8-17-16(11)21/h4,7,18,20H,3,5-6,8H2,1-2H3,(H,17,21)/b9-4+ |
| InChI Key | RSFYAKQDIQNAET-RUDMXATFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL3394798 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.6691 | 66.91% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7764 | 77.64% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8198 | 81.98% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8458 | 84.58% |
| P-glycoprotein inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein substrate | - | 0.5645 | 56.45% |
| CYP3A4 substrate | + | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.9204 | 92.04% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.7719 | 77.19% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4470 | 44.70% |
| CYP inhibitory promiscuity | - | 0.7237 | 72.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.6965 | 69.65% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4293 | 42.93% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8388 | 83.88% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.5338 | 53.38% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.5051 | 50.51% |
| Glucocorticoid receptor binding | + | 0.6521 | 65.21% |
| Aromatase binding | - | 0.5905 | 59.05% |
| PPAR gamma | + | 0.8443 | 84.43% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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 | 99.62% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.69% | 89.34% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.40% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.12% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.03% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.88% | 97.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.36% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.07% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.06% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.82% | 91.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.80% | 80.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.54% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101910494 |
| LOTUS | LTS0045716 |
| wikiData | Q77500897 |