Aplykurodinone
| Internal ID | 538bb212-17b0-430b-b98b-c2beb1782c46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2R,4S,8R,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecane-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-12(2)6-5-7-13(3)15-11-17-19-14(10-18(22)23-17)16(21)8-9-20(15,19)4/h6,13-15,17,19H,5,7-11H2,1-4H3/t13-,14+,15-,17+,19+,20-/m1/s1 |
| InChI Key | LILRNUJDHJYEPR-QVTYOBMESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Aplykurodinone |
| CHEMBL476485 |
| (1R,2R,4S,8R,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecane-6,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8290 | 82.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7423 | 74.23% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6259 | 62.59% |
| P-glycoprotein inhibitior | + | 0.6029 | 60.29% |
| P-glycoprotein substrate | - | 0.7146 | 71.46% |
| CYP3A4 substrate | + | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.7669 | 76.69% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.7812 | 78.12% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8552 | 85.52% |
| CYP2C8 inhibition | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | + | 0.5128 | 51.28% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4053 | 40.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | + | 0.4755 | 47.55% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.7438 | 74.38% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | - | 0.5930 | 59.30% |
| PPAR gamma | + | 0.5299 | 52.99% |
| Honey bee toxicity | - | 0.7980 | 79.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.54% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.01% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.23% | 95.58% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.72% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.61% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.13% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.98% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.85% | 89.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.72% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.09% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.63% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.88% | 91.19% |
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 | 12193027 |
| LOTUS | LTS0132117 |
| wikiData | Q105152269 |