Aspyridone B
| Internal ID | 516d8414-43e4-43c1-bd67-b847315dabbc |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1 |
| InChI Key | SFWFNVOTIWZXMZ-QWRGUYRKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H23NO5 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxypyridin-2(1H)-one |
| CHEBI:64705 |
| Q27133390 |
| 5-(3,4-Dihydroxy-phenyl)-3-(2,4-dimethyl-hexanoyl)-4-hydroxy-1H-pyridin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8959 | 89.59% |
| Caco-2 | + | 0.6833 | 68.33% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7376 | 73.76% |
| P-glycoprotein inhibitior | - | 0.7896 | 78.96% |
| P-glycoprotein substrate | - | 0.6185 | 61.85% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | + | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.7985 | 79.85% |
| CYP2C9 inhibition | - | 0.7327 | 73.27% |
| CYP2C19 inhibition | - | 0.7047 | 70.47% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | + | 0.5246 | 52.46% |
| CYP2C8 inhibition | - | 0.6243 | 62.43% |
| CYP inhibitory promiscuity | - | 0.8090 | 80.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8346 | 83.46% |
| Skin irritation | - | 0.8296 | 82.96% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6752 | 67.52% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9402 | 94.02% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | + | 0.6312 | 63.12% |
| Androgen receptor binding | + | 0.8207 | 82.07% |
| Thyroid receptor binding | + | 0.5618 | 56.18% |
| Glucocorticoid receptor binding | + | 0.6600 | 66.00% |
| Aromatase binding | + | 0.6639 | 66.39% |
| PPAR gamma | + | 0.6471 | 64.71% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9103 | 91.03% |
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 | 98.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.71% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.64% | 83.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.23% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.44% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.66% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.18% | 92.88% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.11% | 93.31% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.46% | 95.64% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.38% | 93.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.31% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.21% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.42% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54710081 |
| LOTUS | LTS0112193 |
| wikiData | Q27133390 |