Erinapyrone B
| Internal ID | 88d4d740-19fa-48dd-a037-5b49bac29283 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R)-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1 |
| InChI Key | ULVSURGNEAHOBK-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2R)-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one |
| CHEBI:184477 |
| DTXSID001194595 |
| 146064-67-7 |
| (2R)-2,3-Dihydro-2-(hydroxymethyl)-6-methyl-4H-pyran-4-one |
| (2R)-2-(Hydroxymethyl)-6-methyl-2,3-dihydro-4H-pyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.6847 | 68.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8076 | 80.76% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.7012 | 70.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.6587 | 65.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.9586 | 95.86% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | - | 0.8191 | 81.91% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.8643 | 86.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6494 | 64.94% |
| Eye corrosion | - | 0.8896 | 88.96% |
| Eye irritation | + | 0.9132 | 91.32% |
| Skin irritation | - | 0.5855 | 58.55% |
| Skin corrosion | - | 0.8858 | 88.58% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8396 | 83.96% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5837 | 58.37% |
| skin sensitisation | - | 0.6853 | 68.53% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | - | 0.9306 | 93.06% |
| Androgen receptor binding | - | 0.6907 | 69.07% |
| Thyroid receptor binding | - | 0.8591 | 85.91% |
| Glucocorticoid receptor binding | - | 0.7753 | 77.53% |
| Aromatase binding | - | 0.8525 | 85.25% |
| PPAR gamma | - | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9162 | 91.62% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.78% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.74% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.04% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10011999 |
| LOTUS | LTS0114777 |
| wikiData | Q77512857 |