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[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-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 cacb6ca2-d5ba-4fdb-8edc-49d44c9826b9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
InChI InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3
InChI Key UDHCHDJLZGYDDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O19
Molecular Weight 756.70 g/mol
Exact Mass 756.24767917 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.15% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.10% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.26% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.89% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.60% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.78% 97.36%
CHEMBL3194 P02766 Transthyretin 90.12% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 88.91% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.26% 97.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.43% 80.78%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.27% 96.37%
CHEMBL4208 P20618 Proteasome component C5 84.13% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.94% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.08% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.87% 91.71%

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.
Asystasia gangetica subsp. micrantha
Carex distachya
Leonurus glaucescens
Phlomis armeniaca
Phlomis linearis
Plantago lanceolata
Stachys lavandulifolia

Cross-Links

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PubChem 72726475
LOTUS LTS0155999
wikiData Q105270359