Wailupemycin A
| Internal ID | 4cfe2b20-1163-46b6-9a90-a47e14c0ebe4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-methoxy-6-[[(1S,2R,5R)-1,2,5-trihydroxy-3-oxo-2-phenacylcyclohexyl]methyl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O8/c1-28-15-8-16(29-19(25)9-15)11-20(26)10-14(22)7-18(24)21(20,27)12-17(23)13-5-3-2-4-6-13/h2-6,8-9,14,22,26-27H,7,10-12H2,1H3/t14-,20-,21-/m0/s1 |
| InChI Key | ZONQALFJVQODID-WVFSVQOHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| SCHEMBL17867130 |
| 4-methoxy-6-[[(1S,2R,5R)-1,2,5-trihydroxy-3-oxo-2-phenacylcyclohexyl]methyl]pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6014 | 60.14% |
| Caco-2 | - | 0.6284 | 62.84% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7234 | 72.34% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7840 | 78.40% |
| P-glycoprotein inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein substrate | - | 0.6719 | 67.19% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.8651 | 86.51% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.9298 | 92.98% |
| CYP2C8 inhibition | + | 0.5588 | 55.88% |
| CYP inhibitory promiscuity | - | 0.9710 | 97.10% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | III | 0.6803 | 68.03% |
| Estrogen receptor binding | + | 0.8439 | 84.39% |
| Androgen receptor binding | + | 0.8107 | 81.07% |
| Thyroid receptor binding | - | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.7091 | 70.91% |
| PPAR gamma | + | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.07% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.88% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.02% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.95% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.77% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.45% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.72% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10811090 |
| LOTUS | LTS0133709 |
| wikiData | Q77572238 |