3-hydroxybenzyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate
| Internal ID | 202e620f-8a98-4436-9193-755310139e5f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | (3-hydroxyphenyl)methyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O5/c15-12-3-1-2-10(6-12)8-19-14(17)7-11-9-18-5-4-13(11)16/h1-3,6,9,15H,4-5,7-8H2 |
| InChI Key | AWBGMZRVRSBJQZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (3-hydroxyphenyl)methyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate |
| RefChem:94261 |
| 3-Hydroxybenzyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetic acid |
| (3-Hydroxyphenyl)methyl 2-(4-oxo-3,4-dihydro-2H-pyran-5-yl)acetic acid |
| CHEBI:210274 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8787 | 87.87% |
| Caco-2 | - | 0.6849 | 68.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9268 | 92.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5429 | 54.29% |
| P-glycoprotein inhibitior | - | 0.8757 | 87.57% |
| P-glycoprotein substrate | - | 0.8743 | 87.43% |
| CYP3A4 substrate | + | 0.5423 | 54.23% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8289 | 82.89% |
| CYP3A4 inhibition | - | 0.7147 | 71.47% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | + | 0.7519 | 75.19% |
| CYP2D6 inhibition | - | 0.8762 | 87.62% |
| CYP1A2 inhibition | - | 0.7181 | 71.81% |
| CYP2C8 inhibition | + | 0.4465 | 44.65% |
| CYP inhibitory promiscuity | - | 0.5629 | 56.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.8318 | 83.18% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5897 | 58.97% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7795 | 77.95% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | + | 0.7471 | 74.71% |
| Androgen receptor binding | - | 0.6099 | 60.99% |
| Thyroid receptor binding | - | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | - | 0.5421 | 54.21% |
| Aromatase binding | + | 0.6649 | 66.49% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.91% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.39% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.66% | 92.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.90% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.77% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588250 |
| LOTUS | LTS0047045 |
| wikiData | Q105100233 |