Butyrolactone I 3-Sulfate
| Internal ID | 67339d2c-8b0e-489e-81a2-9c38e72dabca |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(28)32-3)20(16-7-9-18(25)10-8-16)21(22(27)33-24)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1 |
| InChI Key | QRQVCSIFYBTLJW-XMMPIXPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H24O10S |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.10901813 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL460464 |
| BDBM50242741 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.7675 | 76.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein substrate | - | 0.5885 | 58.85% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7412 | 74.12% |
| CYP2C9 inhibition | - | 0.6623 | 66.23% |
| CYP2C19 inhibition | - | 0.6317 | 63.17% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.6648 | 66.48% |
| CYP2C8 inhibition | + | 0.7476 | 74.76% |
| CYP inhibitory promiscuity | + | 0.5396 | 53.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8591 | 85.91% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7118 | 71.18% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4498 | 44.98% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.8567 | 85.67% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | + | 0.7971 | 79.71% |
| Aromatase binding | + | 0.5397 | 53.97% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.53% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.35% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.81% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.77% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.29% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.62% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.63% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.12% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.36% | 94.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.31% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.16% | 83.82% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.56% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24861908 |
| LOTUS | LTS0184486 |
| wikiData | Q77369345 |