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[2,4,5-Tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-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 9eccf7f0-7beb-4af1-b407-3af4f356601e
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] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C=CC(=O)C(C1(C2CC(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O1)O)O)O)O)O)O)O)OC9=C(C(=C(C=C9C(=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)O)(O)O
SMILES (Isomeric) C=CC(=O)C(C1(C2CC(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O1)O)O)O)O)O)O)O)OC9=C(C(=C(C=C9C(=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)O)(O)O
InChI InChI=1S/C83H62O53/c1-2-46(97)82(120,121)83(122)29-17-47(98)128-64-44-19-124-76(116)27-16-43(59(107)61(109)50(27)49-26(14-40(94)56(104)60(49)108)78(118)131-67(64)69(132-77(117)25-13-42(96)58(106)66(136-83)48(25)29)80(126-44)134-74(114)23-9-36(90)54(102)37(91)10-23)125-63-28(15-41(95)57(105)62(63)110)79(119)133-70-68(130-73(113)22-7-34(88)53(101)35(89)8-22)65(129-72(112)21-5-32(86)52(100)33(87)6-21)45(18-123-71(111)20-3-30(84)51(99)31(85)4-20)127-81(70)135-75(115)24-11-38(92)55(103)39(93)12-24/h2-16,29,44-45,64-65,67-70,80-81,84-96,99-110,120-122H,1,17-19H2
InChI Key FTNAKGQDYHTLFM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C83H62O53
Molecular Weight 1907.30 g/mol
Exact Mass 1906.2156268 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 3.10

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] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-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 99.45% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 98.88% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.73% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 98.42% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.57% 97.21%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.71% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 93.22% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.86% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.98% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.14% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.09% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 88.16% 96.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.84% 97.05%
CHEMBL4208 P20618 Proteasome component C5 87.80% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.42% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL3891 P07384 Calpain 1 85.36% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 84.28% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.20% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.81% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.79% 95.50%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.72% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 83.51% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.53% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.65% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.22% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.81% 96.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.75% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.72% 100.00%
CHEMBL3194 P02766 Transthyretin 80.32% 90.71%

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 maculata

Cross-Links

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PubChem 163040510
LOTUS LTS0196688
wikiData Q105001162