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[(1R,19S,21R,22R,23S)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-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 cf09a39c-d0ff-4c63-a3a1-9b954bacd082
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,19S,21R,22R,23S)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-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)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1[C@H]2[C@@H]([C@H]([C@H]([C@H](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)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35+,41+/m0/s1
InChI Key DPBVYZVSXAZMAY-GKQBRALESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O26
Molecular Weight 938.70 g/mol
Exact Mass 938.10253106 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,19S,21R,22R,23S)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-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%
CHEMBL1951 P21397 Monoamine oxidase A 95.82% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.04% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.80% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.34% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.07% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.01% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.81% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.22% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.13% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 84.39% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.05% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.91% 95.89%
CHEMBL3194 P02766 Transthyretin 82.88% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.59% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.17% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 81.12% 92.50%

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.
Phyllanthus emblica
Punica granatum

Cross-Links

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PubChem 157874172
LOTUS LTS0236719
wikiData Q104986401