Campyrone A
| Internal ID | 995f20fe-c909-45be-a718-1dc1a4abd89a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | N-[(1S,2S)-1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13-/m0/s1 |
| InChI Key | LFXMHSJWYXKODM-SDBXPKJASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H19NO4 |
| Molecular Weight | 253.29 g/mol |
| Exact Mass | 253.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | + | 0.7605 | 76.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5837 | 58.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8033 | 80.33% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7270 | 72.70% |
| P-glycoprotein inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein substrate | - | 0.7244 | 72.44% |
| CYP3A4 substrate | - | 0.5899 | 58.99% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.8443 | 84.43% |
| CYP2C9 inhibition | - | 0.7255 | 72.55% |
| CYP2C19 inhibition | - | 0.8134 | 81.34% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.7530 | 75.30% |
| CYP2C8 inhibition | - | 0.9423 | 94.23% |
| CYP inhibitory promiscuity | - | 0.7536 | 75.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.8477 | 84.77% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7608 | 76.08% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5816 | 58.16% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4933 | 49.33% |
| Acute Oral Toxicity (c) | III | 0.7037 | 70.37% |
| Estrogen receptor binding | - | 0.6416 | 64.16% |
| Androgen receptor binding | + | 0.5264 | 52.64% |
| Thyroid receptor binding | - | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | - | 0.5504 | 55.04% |
| Aromatase binding | - | 0.6896 | 68.96% |
| PPAR gamma | - | 0.5150 | 51.50% |
| Honey bee toxicity | - | 0.9456 | 94.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3875 | 38.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.23% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.18% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.42% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.41% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.90% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.56% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.92% | 98.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.90% | 80.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.00% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
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 | 52325928 |
| LOTUS | LTS0142958 |
| wikiData | Q75059435 |