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[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-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 b5037517-0f78-4fcc-b1f3-8b82cb6d82f4
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5C7=C(C(=C(C=C7C(=O)OC8C9C(C2C(O8)COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5C7=C(C(=C(C=C7C(=O)O[C@H]8[C@H]9[C@H]([C@H]2[C@H](O8)COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C82H54O52/c83-22-1-13(2-23(84)45(22)93)71(113)133-81-70-68(66-32(125-81)11-123-72(114)14-3-24(85)46(94)54(102)34(14)37-17(75(117)128-66)6-27(88)49(97)57(37)105)130-77(119)20-9-30(91)52(100)60(108)40(20)42-44(80(122)132-70)43(63(111)64(112)62(42)110)41-21(10-31(92)53(101)61(41)109)79(121)134-82-69-67(129-76(118)18-7-28(89)50(98)58(106)38(18)39-19(78(120)131-69)8-29(90)51(99)59(39)107)65-33(126-82)12-124-73(115)15-4-25(86)47(95)55(103)35(15)36-16(74(116)127-65)5-26(87)48(96)56(36)104/h1-10,32-33,65-70,81-112H,11-12H2/t32-,33-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key YQXGMCISEUTANJ-ZHJPOWQTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H54O52
Molecular Weight 1871.30 g/mol
Exact Mass 1870.1581119 g/mol
Topological Polar Surface Area (TPSA) 888.00 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-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 98.73% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.62% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.51% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.22% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.15% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.11% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.47% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.05% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.86% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.58% 99.17%
CHEMBL3194 P02766 Transthyretin 86.40% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.01% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.73% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.87% 97.36%
CHEMBL2535 P11166 Glucose transporter 83.41% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.90% 89.34%
CHEMBL4530 P00488 Coagulation factor XIII 81.81% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 80.62% 100.00%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 101933622
LOTUS LTS0096494
wikiData Q105352629