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(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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 079472df-84f9-4f4a-9fd5-151f4f34fe3e
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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) C1C(C(C(C(O1)(C2C3C4C5C(COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6C8C9C1C5C(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(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H]([C@H](C(O1)([C@@H]2[C@H]3[C@H]4[C@@H]5[C@H](COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6[C@H]8C9[C@H]1[C@@H]5[C@H](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(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
InChI InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)128)34-37-27(55(105)67(117)62(34)112)26-13(5-18(92)48(98)54(26)104)81(125)138-71-21(8-133-82(37)126)136-79(123)12-4-17(91)47(97)53(103)25(12)29-39-32(60(110)66(116)57(29)107)33-41-42(64(114)69(119)61(33)111)43(73(140-86(41)130)75(71)142-85(39)129)87(131)76(120)49(99)19(93)6-134-87/h1-5,19-21,36,43,49,70-76,88-120,131H,6-8H2/t19-,20-,21-,36+,43-,49+,70-,71-,72?,73-,74+,75+,76+,87?/m0/s1
InChI Key KKULBJBRQDSWRB-JXOWBFLGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C87H58O55
Molecular Weight 1983.40 g/mol
Exact Mass 1982.1741559 g/mol
Topological Polar Surface Area (TPSA) 960.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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 99.68% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.50% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.46% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.38% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 92.60% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.08% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.20% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.89% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.49% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.67% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 83.40% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.96% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.85% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.77% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.89% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.15% 96.09%

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 petraea
Quercus robur

Cross-Links

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PubChem 101670611
LOTUS LTS0212212
wikiData Q104392118