Pochonin E
| Internal ID | 2ebf41a3-6197-4162-8edf-f12e62c4dc83 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6Z,10Z)-15-chloro-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19ClO6/c1-10-4-2-5-11(20)6-3-7-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2-3,5,7,9-11,20,22-23H,4,6,8H2,1H3/b5-2-,7-3-/t10-,11?/m1/s1 |
| InChI Key | QYXOHVDWSBSNSN-LGLQGWRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19ClO6 |
| Molecular Weight | 366.80 g/mol |
| Exact Mass | 366.0870160 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.5962 | 59.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5171 | 51.71% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.7877 | 78.77% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.6213 | 62.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6763 | 67.63% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.8759 | 87.59% |
| CYP1A2 inhibition | - | 0.7695 | 76.95% |
| CYP2C8 inhibition | - | 0.8147 | 81.47% |
| CYP inhibitory promiscuity | - | 0.8633 | 86.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7524 | 75.24% |
| Carcinogenicity (trinary) | Danger | 0.4593 | 45.93% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8301 | 83.01% |
| Skin irritation | - | 0.6073 | 60.73% |
| Skin corrosion | - | 0.9001 | 90.01% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6147 | 61.47% |
| Micronuclear | + | 0.5601 | 56.01% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6607 | 66.07% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | II | 0.3285 | 32.85% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | + | 0.8718 | 87.18% |
| Aromatase binding | + | 0.6446 | 64.46% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.8788 | 87.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 99.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.71% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.08% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.49% | 96.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.34% | 95.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.25% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.97% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.51% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.26% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.16% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.55% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.03% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584697 |
| LOTUS | LTS0066634 |
| wikiData | Q77374182 |