(5S)-5-hydroxy-3-methyl-5-pentylfuran-2-one
| Internal ID | 65396020-6789-4aa8-a695-3ac7d9832102 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5S)-5-hydroxy-3-methyl-5-pentylfuran-2-one |
| SMILES (Canonical) | CCCCCC1(C=C(C(=O)O1)C)O |
| SMILES (Isomeric) | CCCCC[C@]1(C=C(C(=O)O1)C)O |
| InChI | InChI=1S/C10H16O3/c1-3-4-5-6-10(12)7-8(2)9(11)13-10/h7,12H,3-6H2,1-2H3/t10-/m0/s1 |
| InChI Key | ULGZZSDAVBPQEL-JTQLQIEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.9162 | 91.62% |
| Blood Brain Barrier | + | 0.5855 | 58.55% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6967 | 69.67% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6070 | 60.70% |
| BSEP inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.8274 | 82.74% |
| CYP3A4 substrate | - | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.5890 | 58.90% |
| CYP2C9 inhibition | - | 0.8511 | 85.11% |
| CYP2C19 inhibition | - | 0.6590 | 65.90% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | - | 0.8418 | 84.18% |
| CYP inhibitory promiscuity | - | 0.7769 | 77.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5680 | 56.80% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.7387 | 73.87% |
| Skin irritation | + | 0.6160 | 61.60% |
| Skin corrosion | - | 0.8129 | 81.29% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6847 | 68.47% |
| skin sensitisation | - | 0.6703 | 67.03% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7000 | 70.00% |
| Acute Oral Toxicity (c) | III | 0.5181 | 51.81% |
| Estrogen receptor binding | - | 0.7606 | 76.06% |
| Androgen receptor binding | - | 0.8079 | 80.79% |
| Thyroid receptor binding | - | 0.6498 | 64.98% |
| Glucocorticoid receptor binding | - | 0.6552 | 65.52% |
| Aromatase binding | - | 0.7695 | 76.95% |
| PPAR gamma | - | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.9906 | 99.06% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6262 | 62.62% |
| Fish aquatic toxicity | + | 0.9464 | 94.64% |
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 | 97.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.77% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.78% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.01% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.51% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.22% | 93.56% |
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 | 163068992 |
| LOTUS | LTS0255789 |
| wikiData | Q105275123 |