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4-[2-[[(10R,11S,12S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-4,5-dihydroxyphenoxy]-3-hydroxybenzoic acid

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 cd79ec3c-a875-4aa0-ba21-db8fff77a5ee
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 4-[2-[[(10R,11S,12S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-4,5-dihydroxyphenoxy]-3-hydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H30O25/c42-16-6-13(24(9-17(16)43)62-23-2-1-11(36(54)55)3-18(23)44)39(58)66-35-34(65-37(56)12-4-19(45)28(49)20(46)5-12)33-25(63-41(35)60)10-61-38(57)14-7-21(47)29(50)31(52)26(14)27-15(40(59)64-33)8-22(48)30(51)32(27)53/h1-9,25,33-35,41-53,60H,10H2,(H,54,55)/t25?,33-,34+,35+,41?/m1/s1
InChI Key BOIMTDWNHXLGBB-FJOWKMTASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O25
Molecular Weight 922.70 g/mol
Exact Mass 922.10761644 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[[(10R,11S,12S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-4,5-dihydroxyphenoxy]-3-hydroxybenzoic acid

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
CHEMBL1951 P21397 Monoamine oxidase A 99.82% 91.49%
CHEMBL3194 P02766 Transthyretin 98.89% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.64% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.83% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.66% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.79% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.54% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.73% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.37% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.67% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.52% 95.17%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.11% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.94% 91.19%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.73% 93.40%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.56% 97.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.85% 96.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.69% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.63% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.61% 94.00%
CHEMBL3891 P07384 Calpain 1 80.53% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163044313
LOTUS LTS0236713
wikiData Q104939243