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[(1S,2R,4S,7R,8S,26R,28S,29R,38S)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-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 b4d99cc0-9edc-4605-afe1-3f083d7877db
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,2R,4S,7R,8S,26R,28S,29R,38S)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@@]2([C@@H]3[C@@]1(C(=O)O[C@@H]4[C@H]5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O[C@@H]4[C@H]([C@@H](O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2/t17-,18-,28-,30+,31-,32+,37+,39+,40-/m1/s1
InChI Key LCJOXNIMFDLZJH-HVVSOQOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H30O26
Molecular Weight 926.60 g/mol
Exact Mass 926.10253106 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,4S,7R,8S,26R,28S,29R,38S)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-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 99.05% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.65% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.68% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.75% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.67% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.16% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.33% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.23% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.87% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.53% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.23% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.50% 92.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.42% 97.21%
CHEMBL2581 P07339 Cathepsin D 82.01% 98.95%
CHEMBL3194 P02766 Transthyretin 81.11% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.93% 91.19%
CHEMBL1781 P11387 DNA topoisomerase I 80.62% 97.00%

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.
Pelargonium reniforme

Cross-Links

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PubChem 162944313
LOTUS LTS0040959
wikiData Q105149868