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[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

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 32187c91-a0c8-457c-8542-1708062ba5bf
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O
InChI InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2/t13-,25-,26-,27-,34-/m1/s1
InChI Key UKIPVDAOZKIZJT-NFWLSGPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H24O22
Molecular Weight 784.50 g/mol
Exact Mass 784.07592239 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

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 99.51% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.19% 95.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.15% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 95.42% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.05% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.65% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.64% 95.64%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.31% 83.00%
CHEMBL3194 P02766 Transthyretin 92.02% 90.71%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.74% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.71% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.02% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.32% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.23% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.12% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.78% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.61% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.09% 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.
Terminalia catappa
Terminalia chebula

Cross-Links

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PubChem 101587736
LOTUS LTS0093285
wikiData Q105274579