3-Hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one
| Internal ID | 0de2a953-58cb-4ad1-b86d-44f8a397769d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3 |
| InChI Key | QURYMMSJKKNQFX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H14O4 |
| Molecular Weight | 186.20 g/mol |
| Exact Mass | 186.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8351 | 83.51% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7509 | 75.09% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein substrate | - | 0.9181 | 91.81% |
| CYP3A4 substrate | - | 0.5932 | 59.32% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | - | 0.9109 | 91.09% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | - | 0.9581 | 95.81% |
| CYP2C8 inhibition | - | 0.9893 | 98.93% |
| CYP inhibitory promiscuity | - | 0.8984 | 89.84% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8467 | 84.67% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9582 | 95.82% |
| Eye irritation | - | 0.6996 | 69.96% |
| Skin irritation | - | 0.5699 | 56.99% |
| Skin corrosion | - | 0.8685 | 86.85% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5896 | 58.96% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5608 | 56.08% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.5536 | 55.36% |
| Estrogen receptor binding | - | 0.8795 | 87.95% |
| Androgen receptor binding | - | 0.8430 | 84.30% |
| Thyroid receptor binding | - | 0.8159 | 81.59% |
| Glucocorticoid receptor binding | - | 0.8528 | 85.28% |
| Aromatase binding | - | 0.8429 | 84.29% |
| PPAR gamma | - | 0.9150 | 91.50% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6609 | 66.09% |
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 | 96.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.98% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.00% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.72% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 130147655 |
| LOTUS | LTS0017426 |
| wikiData | Q104196224 |