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(1R,2R,20R,42S,46R)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

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 0a1d78af-4361-429a-b2f1-43dbd42556f8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1R,2R,20R,42S,46R)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical) C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C(=C9O)O)O)C2C3C4C5C(COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)(OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C2=C(C(=C5O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)C(=O)O1)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C(=C9O)O)O)[C@@H]2[C@H]3[C@@H]4[C@H]5[C@](COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)(OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C2=C(C(=C5O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)C(=O)O1)O)O)O
InChI InChI=1S/C82H50O52/c83-13-1-8-19(45(93)40(13)88)20-9(2-14(84)41(89)46(20)94)75(117)133-71-70-67-33(32-37(78(120)129-67)28(54(102)64(112)58(32)106)27-36(80(122)132-70)26(52(100)62(110)53(27)101)23-12(5-17(87)44(92)49(23)97)76(118)134-82(71,124)7-126-72(8)114)31-34-24(50(98)63(111)57(31)105)22-11(4-16(86)43(91)48(22)96)74(116)128-66-18(6-125-77(34)119)127-73(115)10-3-15(85)42(90)47(95)21(10)25-35-29(55(103)61(109)51(25)99)30-38-39(59(107)65(113)56(30)104)60(108)68(130-81(38)123)69(66)131-79(35)121/h1-5,18,33,60,66-71,83-113,124H,6-7H2/t18-,33+,60-,66-,67+,68+,69+,70-,71+,82+/m1/s1
InChI Key MVSUDPQBKNOTEZ-WIAYDVRRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H50O52
Molecular Weight 1867.20 g/mol
Exact Mass 1866.1268118 g/mol
Topological Polar Surface Area (TPSA) 910.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,20R,42S,46R)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

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 99.27% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.67% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.92% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.04% 82.69%
CHEMBL2581 P07339 Cathepsin D 89.45% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.40% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.54% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.25% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.48% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.87% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.56% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 82.76% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.63% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.20% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.51% 91.07%

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.
Quercus robur

Cross-Links

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PubChem 163192207
LOTUS LTS0198666
wikiData Q105173273