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2-[4-[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethyl (4R,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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 43ea377b-6a9a-4ba7-b0bb-e985e6bb857f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[4-[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethyl (4R,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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(18-36(53)64-16-14-24-6-10-26(52)11-7-24)33(23-67-46(28)71-48-42(59)40(57)38(55)34(20-50)69-48)45(62)65-17-15-25-8-12-27(13-9-25)68-37(54)19-31-29(5-2)47(66-22-32(31)44(61)63-3)72-49-43(60)41(58)39(56)35(21-51)70-49/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 ATNWABSJOLJUJM-FBOXCAKTSA-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 -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethyl (4R,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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 98.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.96% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.05% 86.92%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.03% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.28% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.07% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.68% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.26% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.45% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.11% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.00% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.88% 95.64%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.03% 94.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.16% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.92% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.41% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.58% 85.00%

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 163189637
LOTUS LTS0088659
wikiData Q104918563