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[2-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-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 596a94f0-1d8c-4052-9f27-86586f9a5a1f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O
InChI InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3
InChI Key GICILYIKUQJYMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O25
Molecular Weight 948.90 g/mol
Exact Mass 948.31106727 g/mol
Topological Polar Surface Area (TPSA) 404.00 Ų
XlogP -4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-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 99.71% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.65% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.64% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.90% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.77% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 94.58% 94.73%
CHEMBL3194 P02766 Transthyretin 93.31% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.62% 86.92%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.81% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.26% 80.78%
CHEMBL226 P30542 Adenosine A1 receptor 87.08% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.71% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.77% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.12% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.98% 95.56%

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.
Magnolia obovata

Cross-Links

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PubChem 72726289
LOTUS LTS0251732
wikiData Q105008873