Junceellolide I
| Internal ID | f11304ad-eafd-4185-b470-53c212f9ff31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O9/c1-12-7-8-17(31-14(3)25)23(6)16(27)9-10-22(5,29)19(23)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h11,13,16-20,27,29-30H,7-10H2,1-6H3/b12-11-/t13-,16-,17-,18-,19-,20-,22-,23+,24-/m0/s1 |
| InChI Key | UOAWVEYDWZRBSY-STLKKOCNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O9 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| [(1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-Acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | - | 0.6198 | 61.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7213 | 72.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.8628 | 86.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7342 | 73.42% |
| BSEP inhibitior | + | 0.6830 | 68.30% |
| P-glycoprotein inhibitior | - | 0.4488 | 44.88% |
| P-glycoprotein substrate | - | 0.7367 | 73.67% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7093 | 70.93% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.8134 | 81.34% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.5108 | 51.08% |
| CYP2C8 inhibition | - | 0.6621 | 66.21% |
| CYP inhibitory promiscuity | - | 0.9315 | 93.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | + | 0.6084 | 60.84% |
| Skin corrosion | - | 0.8709 | 87.09% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4924 | 49.24% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | I | 0.3577 | 35.77% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.6487 | 64.87% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9624 | 96.24% |
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 | 92.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.49% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.57% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.47% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.14% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21777968 |
| LOTUS | LTS0032826 |
| wikiData | Q105276250 |