4-Hydroxy-5-[5-(1-hydroxyhexyl)oxolan-2-yl]-3-methyloxolan-2-one
| Internal ID | f28ea140-a08e-4c85-9135-92dccc73fc44 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-5-[5-(1-hydroxyhexyl)oxolan-2-yl]-3-methyloxolan-2-one |
| SMILES (Canonical) | CCCCCC(C1CCC(O1)C2C(C(C(=O)O2)C)O)O |
| SMILES (Isomeric) | CCCCCC(C1CCC(O1)C2C(C(C(=O)O2)C)O)O |
| InChI | InChI=1S/C15H26O5/c1-3-4-5-6-10(16)11-7-8-12(19-11)14-13(17)9(2)15(18)20-14/h9-14,16-17H,3-8H2,1-2H3 |
| InChI Key | ZKXVHWXMVPMZPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O5 |
| Molecular Weight | 286.36 g/mol |
| Exact Mass | 286.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-5-[5-(1-hydroxyhexyl)oxolan-2-yl]-3-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-5-5-1-hydroxyhexyloxolan-2-yl-3-methyloxolan-2-one.jpg "2D Structure of 4-Hydroxy-5-[5-(1-hydroxyhexyl)oxolan-2-yl]-3-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.6024 | 60.24% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7700 | 77.00% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein inhibitior | - | 0.8580 | 85.80% |
| P-glycoprotein substrate | - | 0.6590 | 65.90% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.7745 | 77.45% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8287 | 82.87% |
| CYP2C8 inhibition | - | 0.9055 | 90.55% |
| CYP inhibitory promiscuity | - | 0.9285 | 92.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6702 | 67.02% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.6074 | 60.74% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6647 | 66.47% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.8952 | 89.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5535 | 55.35% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7538 | 75.38% |
| Acute Oral Toxicity (c) | III | 0.4283 | 42.83% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | - | 0.6334 | 63.34% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | - | 0.4898 | 48.98% |
| Aromatase binding | - | 0.6842 | 68.42% |
| PPAR gamma | - | 0.6281 | 62.81% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5428 | 54.28% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.06% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.69% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.83% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.22% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.17% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.16% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.40% | 96.61% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.60% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.40% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76369357 |
| LOTUS | LTS0255267 |
| wikiData | Q104202506 |