Solanopyrone A
| Internal ID | 8e51df1b-b0c8-4d94-b5ce-868092967ffd |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(1S,2R,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m1/s1 |
| InChI Key | AWQLNKJBXASXDU-XREXNNHRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8095 | 80.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9759 | 97.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5604 | 56.04% |
| P-glycoprotein inhibitior | - | 0.5782 | 57.82% |
| P-glycoprotein substrate | - | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.5591 | 55.91% |
| CYP2C9 substrate | + | 0.6065 | 60.65% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.6036 | 60.36% |
| CYP2C9 inhibition | - | 0.5128 | 51.28% |
| CYP2C19 inhibition | + | 0.5768 | 57.68% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | + | 0.8617 | 86.17% |
| CYP2C8 inhibition | - | 0.6975 | 69.75% |
| CYP inhibitory promiscuity | + | 0.6783 | 67.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.9918 | 99.18% |
| Skin irritation | - | 0.7922 | 79.22% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7937 | 79.37% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6681 | 66.81% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | II | 0.3549 | 35.49% |
| Estrogen receptor binding | - | 0.4932 | 49.32% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | - | 0.7628 | 76.28% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | - | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.42% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.95% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.60% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.45% | 99.18% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 86.26% | 96.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.69% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.33% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.45% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.11% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.24% | 92.50% |
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 | 139583591 |
| LOTUS | LTS0232466 |
| wikiData | Q75064236 |