Juncin K
| Internal ID | f8159183-eec4-47fd-aa71-2254430dd58e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/b11-10-,24-14+/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1 |
| InChI Key | LQYPQXKGPDRUES-FQGMVDKISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H50O14 |
| Molecular Weight | 706.80 g/mol |
| Exact Mass | 706.32005626 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| [(2R)-diacetoxy-(acetoxymethyl)-hydroxy-dimethyl-(3-methylbutanoyloxy)-oxo-spiro[[?]-2,2'-oxirane]yl] 3-methylbutanoate |
| CHEMBL1923137 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.8141 | 81.41% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9800 | 98.00% |
| P-glycoprotein inhibitior | + | 0.8489 | 84.89% |
| P-glycoprotein substrate | + | 0.7001 | 70.01% |
| CYP3A4 substrate | + | 0.7094 | 70.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.8349 | 83.49% |
| CYP2C8 inhibition | + | 0.5394 | 53.94% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4897 | 48.97% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9061 | 90.61% |
| Skin irritation | - | 0.6614 | 66.14% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7191 | 71.91% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6328 | 63.28% |
| Acute Oral Toxicity (c) | I | 0.4667 | 46.67% |
| Estrogen receptor binding | + | 0.7662 | 76.62% |
| Androgen receptor binding | + | 0.7157 | 71.57% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.6711 | 67.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.36% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.33% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.85% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.54% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.72% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10941544 |
| LOTUS | LTS0095636 |
| wikiData | Q105155980 |