Wailupemycin C
| Internal ID | f619c751-d419-4dc9-ac77-162ab3ac1631 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,2S,3R,5R)-3-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-phenacyl-6-oxabicyclo[3.2.1]octan-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O7/c1-26-13-8-17(28-18(23)9-13)19-15-7-14(27-20(15)24)10-21(19,25)11-16(22)12-5-3-2-4-6-12/h2-6,8-9,14-15,19,25H,7,10-11H2,1H3/t14-,15+,19-,21-/m1/s1 |
| InChI Key | BRWQQGQVOVWUIT-OGZLKCIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (1S,2S,3R,5R)-3-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-phenacyl-6-oxabicyclo[3.2.1]octan-7-one |
| (1S,2S,3R,5R)-3-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-phenacyl-6-oxabicyclo(3.2.1)octan-7-one |
| RefChem:194729 |
| SCHEMBL17867325 |
| CHEBI:204733 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.5440 | 54.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein inhibitior | - | 0.4420 | 44.20% |
| P-glycoprotein substrate | - | 0.6518 | 65.18% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | + | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8435 | 84.35% |
| CYP3A4 inhibition | - | 0.5514 | 55.14% |
| CYP2C9 inhibition | - | 0.7151 | 71.51% |
| CYP2C19 inhibition | - | 0.7352 | 73.52% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.9411 | 94.11% |
| CYP2C8 inhibition | + | 0.7015 | 70.15% |
| CYP inhibitory promiscuity | - | 0.8528 | 85.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.3957 | 39.57% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4538 | 45.38% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.3237 | 32.37% |
| Estrogen receptor binding | + | 0.8612 | 86.12% |
| Androgen receptor binding | + | 0.7805 | 78.05% |
| Thyroid receptor binding | - | 0.6797 | 67.97% |
| Glucocorticoid receptor binding | + | 0.6285 | 62.85% |
| Aromatase binding | - | 0.5400 | 54.00% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.7877 | 78.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9171 | 91.71% |
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 | 97.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.19% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.90% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.26% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.25% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.76% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.80% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.63% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.41% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.67% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
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 | 10738781 |
| LOTUS | LTS0153898 |
| wikiData | Q77419821 |