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methyl (4R,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4R,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-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 420b1158-43c7-433c-bc0c-be4d08279e54
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (4R,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4R,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H60O23/c1-4-28-30(32(44(61)63-3)22-65-46(28)71-48-42(59)40(57)38(55)34(20-51)69-48)18-36(53)68-27-12-8-25(9-13-27)15-17-64-45(62)33-23-66-47(72-49-43(60)41(58)39(56)35(21-52)70-49)29(5-2)31(33)19-37(54)67-26-10-6-24(7-11-26)14-16-50/h4-13,22-23,30-31,34-35,38-43,46-52,55-60H,14-21H2,1-3H3/b28-4+,29-5+/t30-,31-,34+,35-,38+,39-,40-,41+,42+,43-,46+,47+,48-,49+/m1/s1
InChI Key WLUXLTNBQWEXEX-AXMSBKMTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H60O23
Molecular Weight 1017.00 g/mol
Exact Mass 1016.35253816 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4R,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4R,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.17% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.25% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.44% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.84% 97.53%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.44% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.42% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.01% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.87% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.53% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.15% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163189316
LOTUS LTS0136919
wikiData Q105308235