Surugapyrone A
| Internal ID | 6209230b-0c76-45fa-bf6a-35e5b25e3192 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O3/c1-5(2)8-4-7(10)6(3)9(11)12-8/h4-5,10H,1-3H3 |
| InChI Key | SRGRIOXSONGZCM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Surugapyrone A |
| SCHEMBL16432832 |
| DTXSID501336198 |
| 1257416-65-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7501 | 75.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8909 | 89.09% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.9726 | 97.26% |
| CYP3A4 substrate | - | 0.7038 | 70.38% |
| CYP2C9 substrate | + | 0.6847 | 68.47% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.9506 | 95.06% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.9287 | 92.87% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.7266 | 72.66% |
| CYP2C8 inhibition | - | 0.9813 | 98.13% |
| CYP inhibitory promiscuity | - | 0.9142 | 91.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8239 | 82.39% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.6997 | 69.97% |
| Eye irritation | + | 0.7712 | 77.12% |
| Skin irritation | + | 0.6775 | 67.75% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7172 | 71.72% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6598 | 65.98% |
| skin sensitisation | - | 0.7674 | 76.74% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6589 | 65.89% |
| Acute Oral Toxicity (c) | III | 0.7238 | 72.38% |
| Estrogen receptor binding | - | 0.8552 | 85.52% |
| Androgen receptor binding | - | 0.6673 | 66.73% |
| Thyroid receptor binding | - | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | - | 0.8123 | 81.23% |
| Aromatase binding | - | 0.8140 | 81.40% |
| PPAR gamma | - | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8546 | 85.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.16% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.63% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.53% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.54% | 93.65% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.78% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.55% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.32% | 98.75% |
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 | 54750380 |
| LOTUS | LTS0110801 |
| wikiData | Q77506200 |