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[6,7,8,11,12,13,23-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 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 126e8e21-167a-4e57-9169-20ff2df347f9
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)O
InChI InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-28-25(45)18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)26(46)19(10)20-11(33(51)54-28)6-17(40)24(44)27(20)47/h1-6,18,25,28-29,34-47H,7H2
InChI Key LKIUIJRRMWFBBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O22
Molecular Weight 786.60 g/mol
Exact Mass 786.09157245 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,7,8,11,12,13,23-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 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 98.99% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.70% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.85% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.35% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.24% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.02% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.31% 99.17%
CHEMBL3194 P02766 Transthyretin 85.30% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.18% 85.14%
CHEMBL4208 P20618 Proteasome component C5 84.14% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.80% 92.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.78% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.51% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.34% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.87% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 81.72% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.98% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.45% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.35% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.25% 100.00%

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.
Excoecaria agallocha
Mallotus japonicus
Phyllanthus niruri

Cross-Links

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PubChem 14284662
LOTUS LTS0194639
wikiData Q105153070