Methyl penicyrone
| Internal ID | 91b78800-f5a0-46e7-a29f-c3877b72f0e7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2S,3E,6E)-2-hydroxy-5-methoxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O7/c1-13(11-23(6,27)20-15(3)19(29-10)16(4)21(26)30-20)18(28-9)14(2)12-24(7)22-25(8,32-22)17(5)31-24/h11-12,17-18,22,27H,1-10H3/b13-11+,14-12+/t17-,18?,22+,23+,24+,25-/m1/s1 |
| InChI Key | HNPREDVUCQUXRJ-HSUPQFAFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 86.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | - | 0.6051 | 60.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7213 | 72.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein substrate | - | 0.5148 | 51.48% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.6393 | 63.93% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | + | 0.6257 | 62.57% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | + | 0.7396 | 73.96% |
| CYP2D6 inhibition | - | 0.8529 | 85.29% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.5784 | 57.84% |
| CYP inhibitory promiscuity | + | 0.6197 | 61.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8459 | 84.59% |
| Skin irritation | - | 0.6989 | 69.89% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4010 | 40.10% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7276 | 72.76% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6064 | 60.64% |
| Acute Oral Toxicity (c) | II | 0.4140 | 41.40% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | + | 0.6863 | 68.63% |
| PPAR gamma | + | 0.8484 | 84.84% |
| Honey bee toxicity | - | 0.6557 | 65.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 | 97.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.27% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.03% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.04% | 96.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.31% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.39% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.22% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.03% | 91.07% |
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 | 146684051 |
| LOTUS | LTS0146394 |
| wikiData | Q105109864 |