[4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID c2c364c7-0a24-4dce-ad58-a8dd63ddd978
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
InChI InChI=1S/C35H46O20/c1-14-24(42)28(46)32(55-34-29(47)27(45)25(43)21(12-36)52-34)35(51-14)54-31-26(44)22(13-50-23(41)7-4-15-2-5-17(37)19(39)10-15)53-33(30(31)48)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3
InChI Key PSFMBXYUQFAGAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O20
Molecular Weight 786.70 g/mol
Exact Mass 786.25824385 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.10

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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 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 99.63% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.52% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.65% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.15% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.69% 89.00%
CHEMBL3194 P02766 Transthyretin 94.01% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.08% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.07% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.07% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.54% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.03% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.03% 80.78%
CHEMBL226 P30542 Adenosine A1 receptor 85.94% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.48% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.65% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.71% 96.37%
CHEMBL4208 P20618 Proteasome component C5 81.47% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.40% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.16% 97.09%

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.
Lamium purpureum

Cross-Links

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PubChem 162890525
LOTUS LTS0234915
wikiData Q105214160