Butenolide 5
| Internal ID | c3dc94af-9792-4016-8997-2acfd35b073a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | (5S)-3-(hydroxymethyl)-5-methoxy-4-methyl-5-[(E)-2-phenylethenyl]furan-2-one |
| SMILES (Canonical) | CC1=C(C(=O)OC1(C=CC2=CC=CC=C2)OC)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@]1(/C=C/C2=CC=CC=C2)OC)CO |
| InChI | InChI=1S/C15H16O4/c1-11-13(10-16)14(17)19-15(11,18-2)9-8-12-6-4-3-5-7-12/h3-9,16H,10H2,1-2H3/b9-8+/t15-/m0/s1 |
| InChI Key | SQEBMLCQNJOCBG-HVHJFMEUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL1094585 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.8952 | 89.52% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7236 | 72.36% |
| P-glycoprotein inhibitior | - | 0.8515 | 85.15% |
| P-glycoprotein substrate | - | 0.9579 | 95.79% |
| CYP3A4 substrate | - | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8543 | 85.43% |
| CYP2C9 inhibition | - | 0.8390 | 83.90% |
| CYP2C19 inhibition | - | 0.6558 | 65.58% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | + | 0.5395 | 53.95% |
| CYP2C8 inhibition | - | 0.6112 | 61.12% |
| CYP inhibitory promiscuity | + | 0.5369 | 53.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | + | 0.5256 | 52.56% |
| Skin irritation | - | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4305 | 43.05% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6078 | 60.78% |
| skin sensitisation | - | 0.7079 | 70.79% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | + | 0.5292 | 52.92% |
| Androgen receptor binding | + | 0.5554 | 55.54% |
| Thyroid receptor binding | - | 0.6398 | 63.98% |
| Glucocorticoid receptor binding | - | 0.6890 | 68.90% |
| Aromatase binding | + | 0.7199 | 71.99% |
| PPAR gamma | - | 0.6273 | 62.73% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9217 | 92.17% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.72% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.52% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.96% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.96% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.66% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.54% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.50% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.63% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46210598 |
| LOTUS | LTS0258654 |
| wikiData | Q77568098 |