2-[(R)-hydroxy(phenyl)methyl]pyran-4-one
| Internal ID | 740b95c0-f66e-4821-863d-30d8675ec80a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-[(R)-hydroxy(phenyl)methyl]pyran-4-one |
| SMILES (Canonical) | C1=CC=C(C=C1)C(C2=CC(=O)C=CO2)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)[C@H](C2=CC(=O)C=CO2)O |
| InChI | InChI=1S/C12H10O3/c13-10-6-7-15-11(8-10)12(14)9-4-2-1-3-5-9/h1-8,12,14H/t12-/m1/s1 |
| InChI Key | AGQPDGILRGFTPU-GFCCVEGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O3 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(R)-hydroxy(phenyl)methyl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-r-hydroxyphenylmethylpyran-4-one.jpg "2D Structure of 2-[(R)-hydroxy(phenyl)methyl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9575 | 95.75% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein inhibitior | - | 0.9375 | 93.75% |
| P-glycoprotein substrate | - | 0.9857 | 98.57% |
| CYP3A4 substrate | - | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.8014 | 80.14% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.5471 | 54.71% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | + | 0.7263 | 72.63% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.6770 | 67.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5341 | 53.41% |
| Eye corrosion | - | 0.8915 | 89.15% |
| Eye irritation | + | 0.7762 | 77.62% |
| Skin irritation | + | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8432 | 84.32% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.6140 | 61.40% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7396 | 73.96% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | - | 0.4742 | 47.42% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | + | 0.5857 | 58.57% |
| Aromatase binding | + | 0.7848 | 78.48% |
| PPAR gamma | + | 0.7377 | 73.77% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6703 | 67.03% |
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 | 96.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.10% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.05% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682921 |
| LOTUS | LTS0257646 |
| wikiData | Q104911986 |