3-hydroxy-2-(hydroxymethyl)-4-(13-methyltetradecanoyl)-2H-furan-5-one
| Internal ID | ba9b9984-f235-4b5a-ae80-a67e3de3f9c3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-hydroxy-2-(hydroxymethyl)-4-(13-methyltetradecanoyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| InChI | InChI=1S/C20H34O5/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(22)18-19(23)17(14-21)25-20(18)24/h15,17,21,23H,3-14H2,1-2H3 |
| InChI Key | FPUZCXOZGUJPTL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-2(5h)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8332 | 83.32% |
| Caco-2 | + | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.5534 | 55.34% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8199 | 81.99% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | + | 0.5430 | 54.30% |
| BSEP inhibitior | - | 0.4797 | 47.97% |
| P-glycoprotein inhibitior | - | 0.7073 | 70.73% |
| P-glycoprotein substrate | - | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.7996 | 79.96% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | - | 0.9560 | 95.60% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9628 | 96.28% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.6045 | 60.45% |
| Skin irritation | - | 0.6372 | 63.72% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4749 | 47.49% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5775 | 57.75% |
| Acute Oral Toxicity (c) | III | 0.5505 | 55.05% |
| Estrogen receptor binding | - | 0.6957 | 69.57% |
| Androgen receptor binding | - | 0.5178 | 51.78% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | - | 0.4794 | 47.94% |
| Aromatase binding | - | 0.7011 | 70.11% |
| PPAR gamma | + | 0.6829 | 68.29% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6445 | 64.45% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 95.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.81% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.30% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.69% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.99% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54715603 |
| LOTUS | LTS0203016 |
| wikiData | Q75058923 |