Delitpyrone A
| Internal ID | ee387c5a-219d-4d6f-bc8a-6c512d319c81 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6,8,12H,4-5H2,1-3H3/t8-/m0/s1 |
| InChI Key | RFMLGGZXHGTKIG-QMMMGPOBSA-N |
| Popularity | 2 references 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) | 1.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | + | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8087 | 80.87% |
| P-glycoprotein inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein substrate | - | 0.8421 | 84.21% |
| CYP3A4 substrate | - | 0.5759 | 57.59% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.8353 | 83.53% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.8895 | 88.95% |
| CYP inhibitory promiscuity | - | 0.9023 | 90.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.7039 | 70.39% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | + | 0.6198 | 61.98% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4150 | 41.50% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6972 | 69.72% |
| Acute Oral Toxicity (c) | III | 0.6696 | 66.96% |
| Estrogen receptor binding | - | 0.6368 | 63.68% |
| Androgen receptor binding | - | 0.5809 | 58.09% |
| Thyroid receptor binding | - | 0.6895 | 68.95% |
| Glucocorticoid receptor binding | - | 0.6705 | 67.05% |
| Aromatase binding | - | 0.8586 | 85.86% |
| PPAR gamma | - | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.9469 | 94.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6911 | 69.11% |
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 | 96.16% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.69% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.39% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.10% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.98% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.57% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.30% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.08% | 93.18% |
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 | 38357485 |
| LOTUS | LTS0175504 |
| wikiData | Q105235487 |