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[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-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 e1f7347a-31c8-427f-bc9f-0361ead6afe1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)89)65(103)119-62-57(102)74(114-38-14-112-69(107)20-9-31(82)47(92)52(97)40(20)42-22(71(109)117-60(38)62)11-33(84)49(94)54(42)99)122-67(105)19-7-36(87)59(37(88)8-19)116-58-24(13-35(86)51(96)56(58)101)73(111)121-64-63(120-66(104)17-3-27(78)45(90)28(79)4-17)61-39(115-75(64)123-68(106)18-5-29(80)46(91)30(81)6-18)15-113-70(108)21-10-32(83)48(93)53(98)41(21)43-23(72(110)118-61)12-34(85)50(95)55(43)100/h1-13,38-39,57,60-64,74-102H,14-15H2/t38-,39-,57-,60-,61-,62-,63+,64-,74+,75+/m1/s1
InChI Key DCIPHVCUXLDBIN-WIINDIGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H54O48
Molecular Weight 1723.20 g/mol
Exact Mass 1722.1784534 g/mol
Topological Polar Surface Area (TPSA) 811.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-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 99.18% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.54% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.88% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.00% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.07% 95.64%
CHEMBL2581 P07339 Cathepsin D 88.86% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.73% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.58% 99.15%
CHEMBL3194 P02766 Transthyretin 87.83% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.57% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.97% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.88% 99.23%
CHEMBL2535 P11166 Glucose transporter 85.83% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.39% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.32% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.30% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.44% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.07% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.89% 83.57%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 81.42% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.91% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.50% 85.31%
CHEMBL230 P35354 Cyclooxygenase-2 80.37% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.20% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102162976
LOTUS LTS0079635
wikiData Q104975422