6-(2,4-Dihydroxypentyl)oxan-2-one
| Internal ID | 613dc47f-37fc-4d7e-911a-09b8faf997aa |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 6-(2,4-dihydroxypentyl)oxan-2-one |
| SMILES (Canonical) | CC(CC(CC1CCCC(=O)O1)O)O |
| SMILES (Isomeric) | CC(CC(CC1CCCC(=O)O1)O)O |
| InChI | InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 |
| InChI Key | MRFXFWDDKXBNOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O4 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5699 | 56.99% |
| Caco-2 | + | 0.4941 | 49.41% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7488 | 74.88% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | - | 0.9811 | 98.11% |
| P-glycoprotein substrate | - | 0.9111 | 91.11% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.5322 | 53.22% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.8834 | 88.34% |
| CYP2C8 inhibition | - | 0.9815 | 98.15% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7470 | 74.70% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | - | 0.4931 | 49.31% |
| Skin irritation | - | 0.5935 | 59.35% |
| Skin corrosion | - | 0.8794 | 87.94% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8559 | 85.59% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5856 | 58.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7575 | 75.75% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | - | 0.8283 | 82.83% |
| Androgen receptor binding | - | 0.9240 | 92.40% |
| Thyroid receptor binding | - | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | - | 0.6132 | 61.32% |
| Aromatase binding | - | 0.8424 | 84.24% |
| PPAR gamma | - | 0.7909 | 79.09% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5574 | 55.74% |
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 | 96.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.01% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.96% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.81% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.58% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.79% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814553 |
| LOTUS | LTS0185560 |
| wikiData | Q104172001 |