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[2,4,5-Tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-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 5b793eab-0bae-4cd0-bac3-b39ba4a9e200
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(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(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C(=C1)C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C3C(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(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C(=C1)C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
InChI InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13-25-46(60(107)57(40)104)45-23(11-38(93)55(102)59(45)106)74(114)123-17-43-63-66(130-76(25)116)68(80(126-43)134-73(113)22-9-36(91)54(101)37(92)10-22)131-75(115)24-12-39(94)56(103)64-47(24)48-26(77(117)128-63)15-44(95)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-94,96-108,119-121H,16-17H2
InChI Key LKBLMXZXLQWCKR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H58O53
Molecular Weight 1891.30 g/mol
Exact Mass 1890.1843267 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,4,5-Tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.49% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 98.63% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.20% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.01% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.48% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.64% 99.15%
CHEMBL5255 O00206 Toll-like receptor 4 89.67% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.45% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.70% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.38% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.90% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.62% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.52% 94.42%
CHEMBL3194 P02766 Transthyretin 84.49% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.02% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 83.82% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 83.62% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.40% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.34% 92.62%
CHEMBL4581 P52732 Kinesin-like protein 1 82.72% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.70% 96.95%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.09% 97.21%
CHEMBL2535 P11166 Glucose transporter 81.17% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.97% 100.00%
CHEMBL3891 P07384 Calpain 1 80.80% 93.04%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.19% 96.11%

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 humifusa

Cross-Links

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PubChem 163035907
LOTUS LTS0208015
wikiData Q105152951