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[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate

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 4db243f3-bc1b-47ab-a399-8c6ccf51fda3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5
InChI InChI=1S/C32H40O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,20-21,23,27-28H,9,11,13-15H2,1-7H3/b17-8+/t20-,21+,23+,27+,28-,31-,32-/m1/s1
InChI Key LWYAUKBIVFFRJL-AECCWTEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O8
Molecular Weight 552.70 g/mol
Exact Mass 552.27231823 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate

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 98.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.75% 91.24%
CHEMBL4040 P28482 MAP kinase ERK2 90.40% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 90.24% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.35% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.33% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.71% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.85% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.13% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.83% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.72% 97.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.72% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.63% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.02% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 82.41% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.74% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.95% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.93% 91.07%

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.
Cipadessa baccifera
Khaya anthotheca
Swietenia macrophylla
Swietenia mahagoni
Toona ciliata
Xylocarpus granatum

Cross-Links

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PubChem 12304849
LOTUS LTS0136840
wikiData Q105158658