Pladienolide F
| Internal ID | e289763c-e6c7-4389-8038-63da4bd27c91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (9E)-4,7,8-trihydroxy-12-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one |
| SMILES (Canonical) | CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)O)C)O)O |
| SMILES (Isomeric) | CCC(C(C)C1C(O1)CC(C)(/C=C/C=C(\C)/C2C(/C=C/C(C(CCC(CC(=O)O2)O)(C)O)O)C)O)O |
| InChI | InChI=1S/C28H46O8/c1-7-21(30)19(4)26-22(35-26)16-27(5,33)13-8-9-17(2)25-18(3)10-11-23(31)28(6,34)14-12-20(29)15-24(32)36-25/h8-11,13,18-23,25-26,29-31,33-34H,7,12,14-16H2,1-6H3/b11-10+,13-8+,17-9+ |
| InChI Key | UVGNDKLNNFHGQG-BVPMUASMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H46O8 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| UVGNDKLNNFHGQG-BVPMUASMSA-N |
| (8E,12E,14E)-3,6,7,16,21-pentahydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9487 | 94.87% |
| Caco-2 | - | 0.8057 | 80.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5812 | 58.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7771 | 77.71% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7285 | 72.85% |
| P-glycoprotein inhibitior | - | 0.4511 | 45.11% |
| P-glycoprotein substrate | + | 0.6245 | 62.45% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.5205 | 52.05% |
| CYP2C9 inhibition | - | 0.7671 | 76.71% |
| CYP2C19 inhibition | - | 0.6035 | 60.35% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | + | 0.4514 | 45.14% |
| CYP inhibitory promiscuity | - | 0.9337 | 93.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5125 | 51.25% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.6240 | 62.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7958 | 79.58% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7612 | 76.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8325 | 83.25% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | + | 0.7521 | 75.21% |
| Androgen receptor binding | - | 0.5278 | 52.78% |
| Thyroid receptor binding | + | 0.5882 | 58.82% |
| Glucocorticoid receptor binding | + | 0.6653 | 66.53% |
| Aromatase binding | + | 0.6033 | 60.33% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.7796 | 77.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9292 | 92.92% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.31% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.11% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.39% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.13% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.90% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.01% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.85% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.55% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.48% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.03% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.99% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.60% | 98.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.57% | 99.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.50% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.97% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10075073 |
| LOTUS | LTS0271302 |
| wikiData | Q77514535 |