4,5-Dihydroxy-2-(1-hydroxypropyl)-2,3,4,5-tetrahydrooxecin-10-one
| Internal ID | b964b18a-a665-44dc-8b60-f8ea32099dac |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 4,5-dihydroxy-2-(1-hydroxypropyl)-2,3,4,5-tetrahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O5/c1-2-8(13)11-7-10(15)9(14)5-3-4-6-12(16)17-11/h3-6,8-11,13-15H,2,7H2,1H3 |
| InChI Key | CCFGKQCUMWRNLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O5 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9385 | 93.85% |
| Caco-2 | - | 0.5953 | 59.53% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6218 | 62.18% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.7527 | 75.27% |
| CYP3A4 substrate | - | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.8890 | 88.90% |
| CYP2C9 inhibition | - | 0.9428 | 94.28% |
| CYP2C19 inhibition | - | 0.8731 | 87.31% |
| CYP2D6 inhibition | - | 0.9597 | 95.97% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | - | 0.9526 | 95.26% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.6041 | 60.41% |
| Skin corrosion | - | 0.8191 | 81.91% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6068 | 60.68% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6091 | 60.91% |
| skin sensitisation | - | 0.7268 | 72.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4549 | 45.49% |
| Acute Oral Toxicity (c) | III | 0.5579 | 55.79% |
| Estrogen receptor binding | - | 0.6376 | 63.76% |
| Androgen receptor binding | - | 0.8255 | 82.55% |
| Thyroid receptor binding | - | 0.7314 | 73.14% |
| Glucocorticoid receptor binding | + | 0.6375 | 63.75% |
| Aromatase binding | - | 0.8814 | 88.14% |
| PPAR gamma | - | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7319 | 73.19% |
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 | 96.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.82% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.26% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816457 |
| LOTUS | LTS0047863 |
| wikiData | Q103817537 |