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methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-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 773774b0-79bc-431b-b6bb-733e0ffd3ab7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1
InChI Key AKSGLPBROCFVSE-AIWMZPBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O16
Molecular Weight 682.70 g/mol
Exact Mass 682.24728525 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.48% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.46% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.36% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.45% 89.34%
CHEMBL2581 P07339 Cathepsin D 90.93% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.33% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.69% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.95% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.85% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.76% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 87.49% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.19% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.77% 94.33%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.52% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.50% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.45% 96.61%

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.
Brucea javanica

Cross-Links

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PubChem 162988343
LOTUS LTS0239472
wikiData Q104913822