1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone
| Internal ID | 05f000ce-72a6-44df-9e7a-36c6573101dc |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone |
| SMILES (Canonical) | CC1C(COC1O)C(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](COC1O)C(=O)C |
| InChI | InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1 |
| InChI Key | CLYSZQBIUYRLNX-WETFRILZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H12O3 |
| Molecular Weight | 144.17 g/mol |
| Exact Mass | 144.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DTXSID50949859 |
| AKOS040746640 |
![2D Structure of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-3s4r-5-hydroxy-4-methyloxolan-3-ylethanone.jpg "2D Structure of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.8089 | 80.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.9276 | 92.76% |
| CYP3A4 substrate | - | 0.5714 | 57.14% |
| CYP2C9 substrate | + | 0.5759 | 57.59% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.8957 | 89.57% |
| CYP2C19 inhibition | - | 0.9011 | 90.11% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.8151 | 81.51% |
| CYP2C8 inhibition | - | 0.9817 | 98.17% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6705 | 67.05% |
| Eye corrosion | - | 0.7909 | 79.09% |
| Eye irritation | + | 0.7814 | 78.14% |
| Skin irritation | - | 0.5238 | 52.38% |
| Skin corrosion | - | 0.8001 | 80.01% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8833 | 88.33% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6145 | 61.45% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6617 | 66.17% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | - | 0.8147 | 81.47% |
| Androgen receptor binding | - | 0.8066 | 80.66% |
| Thyroid receptor binding | - | 0.9012 | 90.12% |
| Glucocorticoid receptor binding | - | 0.8533 | 85.33% |
| Aromatase binding | - | 0.8965 | 89.65% |
| PPAR gamma | - | 0.8681 | 86.81% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6627 | 66.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.89% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.60% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.31% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11252078 |
| LOTUS | LTS0230146 |
| wikiData | Q104964129 |