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[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[[(1R,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-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 94969c44-de80-4405-8c2c-e1a01458089f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[[(1R,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C2C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H](COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)127-62-38-14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(8-33(90)51(99)57(42)105)74(114)129-65(62)68(80(125-38)134-71(111)18-5-30(87)49(97)31(88)6-18)132-78(118)25-11-35(92)53(101)60(108)61(25)124-37-12-23-44(59(107)55(37)103)43-21(9-34(91)52(100)58(43)106)75(115)130-66-63-39(15-123-73(23)113)126-79(133-70(110)17-3-28(85)48(96)29(86)4-17)67(66)131-76(116)22-10-36(93)54(102)64-45(22)46-24(77(117)128-63)13-40(94)81(119,120)82(46,121)135-64/h1-13,38-39,46,62-63,65-68,79-80,83-93,95-108,119-121H,14-15H2/t38-,39-,46+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1
InChI Key AAXUBHICRABASB-DGCOCCLXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H56O53
Molecular Weight 1889.30 g/mol
Exact Mass 1888.1686766 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[[(1R,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-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 99.48% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.12% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.83% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.54% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.40% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.09% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 89.83% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.65% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.48% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.69% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.08% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.84% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.29% 96.38%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.66% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.59% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.41% 91.19%
CHEMBL220 P22303 Acetylcholinesterase 83.33% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.15% 96.09%
CHEMBL3194 P02766 Transthyretin 82.04% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.06% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.58% 95.78%
CHEMBL5255 O00206 Toll-like receptor 4 80.27% 92.50%

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.
Euphorbia humifusa
Excoecaria kawakamii

Cross-Links

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PubChem 163006269
LOTUS LTS0135955
wikiData Q104908439