dimethyl (1S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
| Internal ID | 6d1b82db-7f9a-4762-951c-b51b99f2e5bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | dimethyl (1S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O15/c1-8-15(2)26(38)48-18-12-19(47-16(3)36)33(28(40)43-7)14-45-21-24(33)32(18)13-46-22(27(39)42-6)23(32)30(4,25(21)37)35-20-11-17(31(35,5)50-35)34(41)9-10-44-29(34)49-20/h8-10,17-25,29,37,41H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22?,23+,24-,25-,29+,30+,31+,32-,33+,34+,35+/m1/s1 |
| InChI Key | FNNQCONAJPWRKB-BQYWVZMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O15 |
| Molecular Weight | 704.70 g/mol |
| Exact Mass | 704.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/84732fa0-85a5-11ee-85f0-cfec768a3c36.jpg "2D Structure of dimethyl (1S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.15% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.54% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.04% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.41% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.89% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.42% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.74% | 95.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.15% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.93% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
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 | 100951209 |
| LOTUS | LTS0235048 |
| wikiData | Q104390268 |