Dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Internal ID | 763de307-c526-4b2f-ac07-171f99a1f48b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C |
InChI | InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 |
InChI Key | FTNJWQUOZFUQQJ-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C35H44O16 |
Molecular Weight | 720.70 g/mol |
Exact Mass | 720.26293531 g/mol |
Topological Polar Surface Area (TPSA) | 215.00 Ų |
XlogP | -0.60 |
11141-17-6 |
DTXSID70860092 |
FT-0622513 |
Dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-[(2-methylbut-2-enoyl)oxy]octahydro-1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate |
![2D Structure of Dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate 2D Structure of Dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ba6f72b0-85e1-11ee-b389-2f414f2477b0.jpg)
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 | 98.66% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.97% | 91.07% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.80% | 95.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.71% | 96.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.36% | 89.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.20% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.96% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.40% | 92.94% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.21% | 85.30% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.77% | 97.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.36% | 97.53% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.91% | 92.98% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.17% | 89.34% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.04% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 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.
To see more specific details click the taxa you are interested in.
Azadirachta indica |
PubChem | 2263 |
LOTUS | LTS0079629 |
wikiData | Q104166764 |