3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
| Internal ID | 6bcef1d6-3d03-42ee-b1ee-af57cccf4fc2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| InChI | InChI=1S/C22H38O5/c1-3-17(2)14-12-10-8-6-4-5-7-9-11-13-15-18(24)20-21(25)19(16-23)27-22(20)26/h17,19,23,25H,3-16H2,1-2H3 |
| InChI Key | JMYQJDUUCSPPND-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H38O5 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| RefChem:94104 |
| CHEBI:219798 |
| 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-uran-5-one |
| 4-hydroxy-5-(hydroxymethyl)-3-(14-methylhexadecanoyl)-2-(5h)furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8758 | 87.58% |
| Caco-2 | + | 0.5078 | 50.78% |
| Blood Brain Barrier | + | 0.5784 | 57.84% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7998 | 79.98% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5820 | 58.20% |
| BSEP inhibitior | - | 0.5703 | 57.03% |
| P-glycoprotein inhibitior | - | 0.6840 | 68.40% |
| P-glycoprotein substrate | - | 0.7002 | 70.02% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.6030 | 60.30% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.7564 | 75.64% |
| CYP2C8 inhibition | - | 0.9312 | 93.12% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7126 | 71.26% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.5138 | 51.38% |
| Skin irritation | - | 0.5910 | 59.10% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.8737 | 87.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5373 | 53.73% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | - | 0.6501 | 65.01% |
| Androgen receptor binding | - | 0.4912 | 49.12% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | - | 0.4780 | 47.80% |
| Aromatase binding | - | 0.7241 | 72.41% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.9585 | 95.85% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6545 | 65.45% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 96.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.68% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.24% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.98% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.85% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.93% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54719892 |
| LOTUS | LTS0011398 |
| wikiData | Q77503748 |