chlorajaponilide E, (rel)-
| Internal ID | ad780b11-e4bc-405e-a1cf-39435bf099b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-16-hydroperoxy-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-9-yl]methyl (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C(=C(C)C(=O)OC)C(=O)C8O)C)OO)CO)C)O |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]8O)C)OO)CO)C)O |
| InChI | InChI=1S/C36H42O12/c1-7-14(2)29(40)46-13-34(43)20-8-18(20)32(4)22(34)10-17-16(12-37)31(42)47-36(17)23(32)11-35(48-44)21-9-19(21)33(5)27(35)25(36)24(26(38)28(33)39)15(3)30(41)45-6/h7,18-23,28,37,39,43-44H,8-13H2,1-6H3/b14-7+,24-15-/t18-,19-,20+,21+,22-,23+,28+,32+,33+,34+,35+,36+/m1/s1 |
| InChI Key | UCIMZKYTYXUXCC-YJTVKYOCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H42O12 |
| Molecular Weight | 666.70 g/mol |
| Exact Mass | 666.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:69781 |
| Q27138123 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7938 | 79.38% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | + | 0.7670 | 76.70% |
| P-glycoprotein substrate | + | 0.6760 | 67.60% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | - | 0.6164 | 61.64% |
| CYP2C9 inhibition | - | 0.8200 | 82.00% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8063 | 80.63% |
| CYP2C8 inhibition | + | 0.6586 | 65.86% |
| CYP inhibitory promiscuity | - | 0.8272 | 82.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4998 | 49.98% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.6430 | 64.30% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4436 | 44.36% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8014 | 80.14% |
| Acute Oral Toxicity (c) | III | 0.4391 | 43.91% |
| Estrogen receptor binding | + | 0.7584 | 75.84% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | - | 0.5117 | 51.17% |
| Glucocorticoid receptor binding | + | 0.7574 | 75.74% |
| Aromatase binding | + | 0.7320 | 73.20% |
| PPAR gamma | + | 0.7421 | 74.21% |
| Honey bee toxicity | - | 0.6449 | 64.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 | 99.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.34% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.65% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.76% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.04% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.78% | 82.69% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.35% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.45% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.12% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.93% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.90% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.81% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
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