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

Details

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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

Physical and Chemical Properties

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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

Synonyms

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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

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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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Azadirachta indica

Cross-Links

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PubChem 2263
LOTUS LTS0079629
wikiData Q104166764