Swerilactone O
| Internal ID | efd9ae54-98ef-48a6-bee0-6a6d429fabf4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+ |
| InChI Key | RINHRISDQZMBAU-AATRIKPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12O3 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 5-((E)-3-oxobut-1-enyl)-3,4-dihydroisochromen-1-one |
| 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one |
| RefChem:186892 |
| CHEMBL1817922 |
| CHEBI:69299 |
| Q27137641 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6289 | 62.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8134 | 81.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9813 | 98.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5788 | 57.88% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.8852 | 88.52% |
| CYP3A4 substrate | - | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 0.8221 | 82.21% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7970 | 79.70% |
| CYP2C9 inhibition | + | 0.6357 | 63.57% |
| CYP2C19 inhibition | + | 0.7213 | 72.13% |
| CYP2D6 inhibition | - | 0.8279 | 82.79% |
| CYP1A2 inhibition | + | 0.8324 | 83.24% |
| CYP2C8 inhibition | - | 0.8354 | 83.54% |
| CYP inhibitory promiscuity | - | 0.7432 | 74.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.9013 | 90.13% |
| Eye irritation | + | 0.7706 | 77.06% |
| Skin irritation | - | 0.7074 | 70.74% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | - | 0.7299 | 72.99% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.5752 | 57.52% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | III | 0.5173 | 51.73% |
| Estrogen receptor binding | + | 0.6670 | 66.70% |
| Androgen receptor binding | + | 0.6741 | 67.41% |
| Thyroid receptor binding | - | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | - | 0.6716 | 67.16% |
| Aromatase binding | + | 0.5868 | 58.68% |
| PPAR gamma | - | 0.7700 | 77.00% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7880 | 78.80% |
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 | 96.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.03% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.61% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.21% | 91.49% |
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 | 53494395 |
| NPASS | NPC210089 |
| LOTUS | LTS0175547 |
| wikiData | Q27137641 |