PlantaeDB Logo
Login Sign-up

[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-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-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-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

Top
Internal ID 46f8b4c2-929c-480d-89ff-b0b32ca7259c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-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-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H54O52/c83-25-1-15(2-26(84)45(25)93)71(109)131-67-63-37(13-121-73(111)17-5-29(87)47(95)55(103)39(17)40-18(75(113)127-63)6-30(88)48(96)56(40)104)125-81(119)69(67)133-79(117)23-9-32(90)50(98)59(107)61(23)123-35-11-21-42(58(106)53(35)101)41-19(7-31(89)49(97)57(41)105)76(114)128-64-38(14-122-74(21)112)126-82(120)70(68(64)132-72(110)16-3-27(85)46(94)28(86)4-16)134-80(118)24-10-33(91)51(99)60(108)62(24)124-36-12-22-44-43-20(77(115)130-66(44)54(36)102)8-34(92)52(100)65(43)129-78(22)116/h1-12,37-38,63-64,67-70,81-108,119-120H,13-14H2/t37-,38-,63-,64-,67+,68+,69-,70-,81-,82-/m1/s1
InChI Key LFMWJAGLUVZHDR-GQQKNUSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C82H54O52
Molecular Weight 1871.30 g/mol
Exact Mass 1870.1581119 g/mol
Topological Polar Surface Area (TPSA) 866.00 Ų
XlogP 3.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-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-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL1951 P21397 Monoamine oxidase A 99.78% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.56% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.72% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.69% 95.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.52% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.99% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.12% 83.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.69% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.74% 97.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.64% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.92% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.44% 96.21%
CHEMBL3194 P02766 Transthyretin 90.95% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.83% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.52% 95.89%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 86.73% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.87% 99.17%
CHEMBL2535 P11166 Glucose transporter 85.68% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.16% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.63% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 84.15% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.14% 97.31%
CHEMBL340 P08684 Cytochrome P450 3A4 83.63% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.54% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.15% 95.50%
CHEMBL2581 P07339 Cathepsin D 82.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.62% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.95% 95.78%

Plants that contains it

Top
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.
Fordia fruticosa

Cross-Links

Top
PubChem 162906632
LOTUS LTS0074774
wikiData Q105151081