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[11,16-Diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 929e42c5-78bf-4136-9d05-12042a35fc14
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate
SMILES (Canonical) CCC(C)C(=O)OC1C2C(C(C(C1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)C4(C(C5(C(OC(=O)C(C5(C46CO6)O2)OC(=O)C)C7=COC=C7)C)OC(=O)C)O)C.CCC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3(C(C4(C(OC(=O)C(C4(C35CO5)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)O)C)OC(=O)C7=CN=CC=C7
SMILES (Isomeric) CCC(C)C(=O)OC1C2C(C(C(C1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)C4(C(C5(C(OC(=O)C(C5(C46CO6)O2)OC(=O)C)C7=COC=C7)C)OC(=O)C)O)C.CCC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3(C(C4(C(OC(=O)C(C4(C35CO5)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)O)C)OC(=O)C7=CN=CC=C7
InChI InChI=1S/2C42H49NO17/c1-10-20(2)32(47)59-29-27(57-33(48)23-12-11-14-43-17-23)30-38(7,25(37(29,5)6)16-26(46)52-9)35(50)41(51)36(56-22(4)45)39(8)28(24-13-15-53-18-24)58-34(49)31(55-21(3)44)42(39,60-30)40(41)19-54-40;1-10-20(2)32(47)57-27-29(59-33(48)23-12-11-14-43-17-23)37(5,6)25(16-26(46)52-9)38(7)30(27)60-42-31(55-21(3)44)34(49)58-28(24-13-15-53-18-24)39(42,8)36(56-22(4)45)41(51,35(38)50)40(42)19-54-40/h2*11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3
InChI Key CDZRVCDLZNCHLS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C84H98N2O34
Molecular Weight 1679.70 g/mol
Exact Mass 1678.6000982 g/mol
Topological Polar Surface Area (TPSA) 486.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11,16-Diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.78% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 96.28% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.19% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 92.88% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.71% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.96% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.66% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.00% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.84% 92.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.71% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.50% 92.62%
CHEMBL2535 P11166 Glucose transporter 85.77% 98.75%
CHEMBL202 P00374 Dihydrofolate reductase 84.73% 89.92%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 84.55% 97.25%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.51% 95.71%
CHEMBL5028 O14672 ADAM10 83.58% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.36% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.17% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.98% 91.24%
CHEMBL4208 P20618 Proteasome component C5 82.51% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.31% 95.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.74% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.01% 97.09%

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.
Ekebergia capensis

Cross-Links

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PubChem 163196178
LOTUS LTS0211322
wikiData Q104955364