Setosphapyrone B
| Internal ID | bd88a74f-8441-4418-9b0e-3c8bdfadedc8 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-(3-hydroxybutyl)-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | CC1=C(C(=CC(=O)O1)OC)CCC(C)O |
| SMILES (Isomeric) | CC1=C(C(=CC(=O)O1)OC)CCC(C)O |
| InChI | InChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6-7,12H,4-5H2,1-3H3 |
| InChI Key | OQNDTGUVDYVTJJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL4214061 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | + | 0.6983 | 69.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8073 | 80.73% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8044 | 80.44% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.8528 | 85.28% |
| CYP3A4 substrate | - | 0.5554 | 55.54% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.7986 | 79.86% |
| CYP2C8 inhibition | - | 0.9233 | 92.33% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6340 | 63.40% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8290 | 82.90% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.6455 | 64.55% |
| Estrogen receptor binding | - | 0.8783 | 87.83% |
| Androgen receptor binding | - | 0.5489 | 54.89% |
| Thyroid receptor binding | - | 0.7487 | 74.87% |
| Glucocorticoid receptor binding | - | 0.5889 | 58.89% |
| Aromatase binding | - | 0.9027 | 90.27% |
| PPAR gamma | - | 0.6204 | 62.04% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7493 | 74.93% |
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 | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.53% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.77% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.77% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.52% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.94% | 86.92% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.17% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.69% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.48% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.12% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.02% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.25% | 96.95% |
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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| PubChem | 139590081 |
| LOTUS | LTS0064775 |
| wikiData | Q104193633 |