Panglimycin E
| Internal ID | a30b82c6-7f84-4faf-b037-15648b5626f3 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,7S,11S,19S)-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14+,16?,17-,18?,19-/m0/s1 |
| InChI Key | KALVKBCVJGXOKE-LGFMTJRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL256704 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein inhibitior | - | 0.7788 | 77.88% |
| P-glycoprotein substrate | - | 0.5668 | 56.68% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7991 | 79.91% |
| CYP2C9 inhibition | - | 0.6464 | 64.64% |
| CYP2C19 inhibition | - | 0.6582 | 65.82% |
| CYP2D6 inhibition | - | 0.8572 | 85.72% |
| CYP1A2 inhibition | - | 0.6000 | 60.00% |
| CYP2C8 inhibition | - | 0.8014 | 80.14% |
| CYP inhibitory promiscuity | - | 0.7025 | 70.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5521 | 55.21% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.6435 | 64.35% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7645 | 76.45% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6609 | 66.09% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8389 | 83.89% |
| Acute Oral Toxicity (c) | III | 0.3678 | 36.78% |
| Estrogen receptor binding | + | 0.6077 | 60.77% |
| Androgen receptor binding | + | 0.7014 | 70.14% |
| Thyroid receptor binding | - | 0.6515 | 65.15% |
| Glucocorticoid receptor binding | - | 0.4836 | 48.36% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 97.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.60% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.16% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.46% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.47% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.23% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.32% | 93.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.25% | 91.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.05% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24770500 |
| LOTUS | LTS0248845 |
| wikiData | Q75053052 |