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[6-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)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 7f04d4b8-523a-48dc-99db-9f20779e67eb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H52O24/c1-21-37(60)40(63)42(65)49(68-21)67-20-33-38(61)46(73-35(59)16-8-24-5-12-27(53)13-6-24)48(75-50-43(66)41(64)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-39(62)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37-38,40-44,46,48-57,60-61,63-66H,20H2,1-2H3
InChI Key NSOXFPIGIUWTDU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H52O24
Molecular Weight 1048.90 g/mol
Exact Mass 1048.28485252 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)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 99.76% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.18% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.16% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL3194 P02766 Transthyretin 94.90% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.84% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.28% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.18% 95.64%
CHEMBL242 Q92731 Estrogen receptor beta 91.14% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.49% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.10% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.08% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.83% 94.80%
CHEMBL4208 P20618 Proteasome component C5 84.51% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.98% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.89% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.63% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.63% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.55% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 72779778
LOTUS LTS0124893
wikiData Q105185180