Erinapyrone C
| Internal ID | 99ea9683-c458-4f33-a50f-417feafe074c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6-(1-hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O5/c1-4(10)8-6(11)2-5(3-9)12-7(8)13-8/h2,4,7,9-10H,3H2,1H3 |
| InChI Key | ZXCJKDVKXCEBEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O5 |
| Molecular Weight | 186.16 g/mol |
| Exact Mass | 186.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 6-(1-HYDROXYETHYL)-3-(HYDROXYMETHYL)-2,7-DIOXABICYCLO[4.1.0]HEPT-3-EN-5-ONE |
| CHEBI:168041 |
| DTXSID601138644 |
| 2,7-Dioxabicyclo[4.1.0]hept-3-en-5-one, 6-(1-hydroxyethyl)-3-(hydroxymethyl)- |
| 5,6-Epoxy-5,6-dihydro-5-(1-hydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one |
| 6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one, 9CI |
| 157207-53-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8714 | 87.14% |
| Caco-2 | + | 0.5498 | 54.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7253 | 72.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.8836 | 88.36% |
| CYP3A4 substrate | - | 0.5648 | 56.48% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.9693 | 96.93% |
| CYP2C9 inhibition | - | 0.9626 | 96.26% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9438 | 94.38% |
| CYP2C8 inhibition | - | 0.9716 | 97.16% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.6489 | 64.89% |
| Skin irritation | - | 0.6830 | 68.30% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9164 | 91.64% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7254 | 72.54% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | III | 0.4142 | 41.42% |
| Estrogen receptor binding | - | 0.6921 | 69.21% |
| Androgen receptor binding | - | 0.4888 | 48.88% |
| Thyroid receptor binding | - | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | - | 0.5295 | 52.95% |
| Aromatase binding | - | 0.7149 | 71.49% |
| PPAR gamma | - | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7233 | 72.33% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.41% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.39% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85125837 |
| LOTUS | LTS0058153 |
| wikiData | Q77501497 |