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[(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-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 08ac581b-472b-48ed-88dd-f8c839cf1286
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI InChI=1S/C74H58O49/c75-11-32-47(92)52(97)55(100)73(115-32)123-74-63-61(120-65(102)15-3-24(78)40(85)25(79)4-15)59-34(116-74)13-111-67(104)18-9-30(45(90)50(95)37(18)36-17(68(105)118-59)6-27(81)42(87)49(36)94)112-56-20(7-28(82)43(88)53(56)98)70(107)121-62-60(119-64(101)14-1-22(76)39(84)23(77)2-14)58-33(114-72(62)109)12-110-66(103)16-5-26(80)41(86)48(93)35(16)38-19(69(106)117-58)10-31(46(91)51(38)96)113-57-21(71(108)122-63)8-29(83)44(89)54(57)99/h1-10,32-34,47,52,55,58-63,72-100,109H,11-13H2/t32-,33-,34-,47-,52+,55-,58-,59-,60+,61+,62-,63-,72-,73+,74-/m1/s1
InChI Key YXHHHZUNDGGQJD-BKEHMSRLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H58O49
Molecular Weight 1731.20 g/mol
Exact Mass 1730.2046682 g/mol
Topological Polar Surface Area (TPSA) 812.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-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 99.32% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.07% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.91% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.26% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.12% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.60% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.22% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.13% 83.57%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.04% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.66% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.18% 90.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.82% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 87.61% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 86.17% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.85% 96.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.93% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.35% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.73% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.02% 92.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.91% 89.67%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.79% 95.44%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.61% 86.92%

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.
Eugenia uniflora

Cross-Links

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PubChem 163017507
LOTUS LTS0083125
wikiData Q105367644