Swerilactone L, (rel)-
| Internal ID | adc3aa8e-4311-4afa-ab7c-34405ccb29ad |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (1S,3S)-3-methyl-1-(2-oxopropyl)-5,6-dihydro-1H-pyrano[3,4-c]pyran-4,8-dione |
| SMILES (Canonical) | CC1C(=O)C2=C(C(O1)CC(=O)C)C(=O)OCC2 |
| SMILES (Isomeric) | C[C@H]1C(=O)C2=C([C@@H](O1)CC(=O)C)C(=O)OCC2 |
| InChI | InChI=1S/C12H14O5/c1-6(13)5-9-10-8(3-4-16-12(10)15)11(14)7(2)17-9/h7,9H,3-5H2,1-2H3/t7-,9-/m0/s1 |
| InChI Key | YUSMWIJHTGHEPG-CBAPKCEASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEBI:69296 |
| Swerilactone L |
| CHEMBL1817919 |
| Q27137638 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | + | 0.7547 | 75.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8402 | 84.02% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.8837 | 88.37% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.7407 | 74.07% |
| CYP2C9 inhibition | - | 0.8677 | 86.77% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.6433 | 64.33% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.8107 | 81.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | + | 0.6603 | 66.03% |
| Skin irritation | - | 0.6341 | 63.41% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7220 | 72.20% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.8173 | 81.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5450 | 54.50% |
| Acute Oral Toxicity (c) | III | 0.6014 | 60.14% |
| Estrogen receptor binding | - | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | - | 0.6776 | 67.76% |
| Glucocorticoid receptor binding | - | 0.5419 | 54.19% |
| Aromatase binding | - | 0.8798 | 87.98% |
| PPAR gamma | - | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9275 | 92.75% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53483970 |
| NPASS | NPC271986 |
| LOTUS | LTS0050190 |
| wikiData | Q27137638 |