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20-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione

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 0748e555-10e7-463e-8a9a-8ef9a5919b39
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 20-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione
SMILES (Canonical) C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C4C(=C(C=C3C(=O)O1)O)OC5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)C6C7C(C8=C(C(=C(C(=C8C(=O)O7)C9=C(C(=C(C=C9C(=O)O6)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C4C(=C(C=C3C(=O)O1)O)OC5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)C6C7C(C8=C(C(=C(C(=C8C(=O)O7)C9=C(C(=C(C=C9C(=O)O6)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H26O26/c42-10-1-6-15(24(50)21(10)47)17-8(3-13(45)32-34(17)65-40(60)9-4-12(44)23(49)30(56)31(9)63-32)37(57)62-5-14(46)33(64-38(6)58)36-35-28(54)20-19(41(61)66-35)18(26(52)29(55)27(20)53)16-7(39(59)67-36)2-11(43)22(48)25(16)51/h1-4,14,28,33,35-36,42-56H,5H2
InChI Key FHGSTFLYPSWRJJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O26
Molecular Weight 934.60 g/mol
Exact Mass 934.07123093 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione

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 98.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.03% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.49% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.50% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.23% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.15% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.12% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.95% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.62% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.69% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 83.94% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.70% 86.33%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.99% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.93% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.03% 85.14%

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.
Juglans regia

Cross-Links

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PubChem 85381219
LOTUS LTS0271865
wikiData Q104995249