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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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate

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 cad262fe-725c-41d4-b30d-e469b88dc296
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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(C(C(OC7OC(=O)C8=CC(=C(C(=C8)O6)O)O)COC(=O)C9=CC(=C(C(=C9)O)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)O)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O6)O)O)COC(=O)C9=CC(=C(C(=C9)O)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/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)123-69(106)21-9-34(84)48(92)38(10-21)113-59-25(73(110)120-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)121-64-62(119-67(104)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)122-68(105)20-7-32(82)47(91)33(83)8-20)16-112-70(107)22-11-35(85)49(93)54(98)42(22)43-23(71(108)117-60)12-36(86)50(94)55(43)99/h1-14,40-41,53,60-64,74-101H,15-16H2/t40-,41-,53-,60-,61+,62+,63-,64-,74+,75+/m1/s1
InChI Key QBNHFITZYPQVCB-DIPFLXFMSA-N
Popularity 1 reference 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) 800.00 Ų
XlogP 3.90

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] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-14-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.42% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.41% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 98.23% 83.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.29% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.55% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.14% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.13% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.03% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.79% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.70% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.37% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.25% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.75% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.40% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.42% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.27% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.07% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.86% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.48% 95.64%
CHEMBL3194 P02766 Transthyretin 83.85% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.78% 95.78%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.40% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 83.39% 83.82%
CHEMBL2535 P11166 Glucose transporter 82.57% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.46% 92.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.81% 94.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.88% 93.40%

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 46833716
LOTUS LTS0121075
wikiData Q105217926