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[6,7,11,12,12-Pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate

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 22977884-dbf4-4521-bbf7-acff73288d42
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2
InChI Key NUPTUAXNMUIMFS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O27
Molecular Weight 954.70 g/mol
Exact Mass 954.09744568 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,7,11,12,12-Pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate

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 99.52% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.45% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.29% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.02% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.74% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.08% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.01% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.31% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.04% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.49% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.86% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.37% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.54% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 81.93% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.32% 97.28%

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.
Euphorbia helioscopia
Euphorbia hirta

Cross-Links

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PubChem 4257001
LOTUS LTS0227958
wikiData Q105185983