Panglimycin F
| Internal ID | aada9655-ab29-4cea-914e-328595a93220 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 2,7,11,13-tetrahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-3,18-dione |
| SMILES (Canonical) | CC1CC(=O)C2(C(C1)(CCC34C2(O3)C(=O)C5=C(C4O)C(=CC=C5)O)O)O |
| SMILES (Isomeric) | CC1CC(=O)C2(C(C1)(CCC34C2(O3)C(=O)C5=C(C4O)C(=CC=C5)O)O)O |
| InChI | InChI=1S/C19H20O7/c1-9-7-12(21)18(25)16(24,8-9)5-6-17-15(23)13-10(3-2-4-11(13)20)14(22)19(17,18)26-17/h2-4,9,15,20,23-25H,5-8H2,1H3 |
| InChI Key | OREXHBWUTDHYPX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL403368 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8969 | 89.69% |
| Caco-2 | - | 0.7291 | 72.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.8997 | 89.97% |
| P-glycoprotein inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein substrate | - | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.5724 | 57.24% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.7617 | 76.17% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.6202 | 62.02% |
| CYP2C8 inhibition | - | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.8853 | 88.53% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7575 | 75.75% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6153 | 61.53% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7508 | 75.08% |
| Acute Oral Toxicity (c) | III | 0.4978 | 49.78% |
| Estrogen receptor binding | + | 0.7341 | 73.41% |
| Androgen receptor binding | + | 0.7785 | 77.85% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.7758 | 77.58% |
| PPAR gamma | + | 0.6471 | 64.71% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.59% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.88% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.46% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.14% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.78% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.53% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.86% | 98.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.83% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.23% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.09% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24770501 |
| LOTUS | LTS0093834 |
| wikiData | Q104193661 |