PlantaeDB Logo
Login Sign-up

[11,16-Diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-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

Top
Internal ID 4287040e-51b4-4262-87d1-b717959b18e6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(C)C(=O)OC1C2C(C(C(C1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)C4C(C5(C(OC(=O)C(C5(C4=C)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)C.CC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)OC(=O)C)C)OC(=O)C6=CN=CC=C6
SMILES (Isomeric) CC(C)C(=O)OC1C2C(C(C(C1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)C4C(C5(C(OC(=O)C(C5(C4=C)O2)OC(=O)C)C6=COC=C6)C)OC(=O)C)C.CC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)OC(=O)C)C)OC(=O)C6=CN=CC=C6
InChI InChI=1S/2C41H47NO15/c1-19(2)35(47)56-32-28(54-36(48)23-12-11-14-42-17-23)33-39(8,25(38(32,6)7)16-26(45)50-10)29(46)27-20(3)41(57-33)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43;1-19(2)35(47)54-28-32(56-36(48)23-12-11-14-42-17-23)38(6,7)25(16-26(45)50-10)39(8)29(46)27-20(3)41(57-33(28)39)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h2*11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3
InChI Key LPTILUWVUAGWRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C82H94N2O30
Molecular Weight 1587.60 g/mol
Exact Mass 1586.58913958 g/mol
Topological Polar Surface Area (TPSA) 420.00 Ų
XlogP 0.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [11,16-Diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-5-yl] pyridine-3-carboxylate;[11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] pyridine-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 99.29% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.60% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.61% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.50% 97.79%
CHEMBL3437 Q16853 Amine oxidase, copper containing 92.00% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.48% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.30% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.03% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.37% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.29% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.96% 85.30%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.45% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.45% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.44% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.77% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 87.01% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 86.26% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.81% 95.17%
CHEMBL5028 O14672 ADAM10 84.62% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.61% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.44% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.25% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.96% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.52% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.91% 95.89%
CHEMBL2535 P11166 Glucose transporter 82.75% 98.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.65% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.21% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.75% 92.97%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.34% 95.71%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.29% 97.25%

Plants that contains it

Top
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

Top
PubChem 163196172
LOTUS LTS0214421
wikiData Q105155349