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2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[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 1e470ba1-24bc-45ed-8697-c40cc174db77
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCOC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCOC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3
InChI Key ANOWPAROOPYHTP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O19
Molecular Weight 808.80 g/mol
Exact Mass 808.27897930 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.54% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.74% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.51% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.82% 94.73%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.56% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.87% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.54% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL3194 P02766 Transthyretin 84.74% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.98% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.25% 92.32%
CHEMBL4208 P20618 Proteasome component C5 80.80% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.36% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.19% 97.09%

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 73157801
LOTUS LTS0120984
wikiData Q104915326