F-36316 A
| Internal ID | cd35291b-7fdc-426f-8b01-458f9130b530 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-hydroxy-2-(3-hydroxy-5-oxo-4-tetradecanoyl-2H-furan-2-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(21)15-16(22)18(27-20(15)26)17(23)19(24)25/h17-18,22-23H,2-13H2,1H3,(H,24,25) |
| InChI Key | NIYLVPFPYGJVPN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O7 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| RefChem:139838 |
| 2-Hydroxy-2-(3-hydroxy-5-oxo-4-tetradecanoyl-2,5-dihydrofuran-2-yl)acetate |
| CHEBI:226373 |
| 2-hydroxy-2-(3-hydroxy-5-oxo-4-tetradecanoyl-2H-uran-2-yl)acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7787 | 77.87% |
| Caco-2 | - | 0.7008 | 70.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7352 | 73.52% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein inhibitior | - | 0.7656 | 76.56% |
| P-glycoprotein substrate | - | 0.7488 | 74.88% |
| CYP3A4 substrate | - | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 0.6011 | 60.11% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.7213 | 72.13% |
| CYP2C9 inhibition | - | 0.8164 | 81.64% |
| CYP2C19 inhibition | - | 0.5615 | 56.15% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.6365 | 63.65% |
| CYP2C8 inhibition | - | 0.9283 | 92.83% |
| CYP inhibitory promiscuity | - | 0.8924 | 89.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.5370 | 53.70% |
| Skin irritation | + | 0.5558 | 55.58% |
| Skin corrosion | - | 0.9032 | 90.32% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4825 | 48.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5332 | 53.32% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | + | 0.5520 | 55.20% |
| Androgen receptor binding | - | 0.5280 | 52.80% |
| Thyroid receptor binding | - | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.5764 | 57.64% |
| Aromatase binding | - | 0.7760 | 77.60% |
| PPAR gamma | + | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.9660 | 96.60% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5875 | 58.75% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.18% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.33% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.30% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.50% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.32% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.24% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.70% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.27% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
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 | 139589457 |
| LOTUS | LTS0238589 |
| wikiData | Q104172546 |