PlantaeDB Logo
Login Sign-up

2-[[21-[6-[[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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

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 6c97320e-d005-4fe0-9526-f30bc5174cfa
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[21-[6-[[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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C7C(C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9C3C(=CC(=O)C(C3(O2)O)(O)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)OC2=C(C(=C(C=C2C(=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) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C7C(C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9C3C(=CC(=O)C(C3(O2)O)(O)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)OC2=C(C(=C(C=C2C(=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/C82H56O54/c83-25-1-15(2-26(84)45(25)94)70(110)131-65-62-36(13-123-72(112)17-5-29(87)47(96)53(102)39(17)40-18(74(114)129-62)6-30(88)48(97)54(40)103)126-79(119)67(65)133-78(118)24-10-33(91)51(100)58(107)60(24)125-35-11-21-42(56(105)61(35)128-59-23(69(108)109)9-32(90)50(99)57(59)106)41-19(7-31(89)49(98)55(41)104)75(115)132-66-63-37(14-124-73(21)113)127-80(135-71(111)16-3-27(85)46(95)28(86)4-16)68(66)134-76(116)20-8-34(92)52(101)64-43(20)44-22(77(117)130-63)12-38(93)81(120,121)82(44,122)136-64/h1-12,36-37,44,62-63,65-68,79-80,83-92,94-107,119-122H,13-14H2,(H,108,109)
InChI Key UWBHWQHXIPEGRK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C82H56O54
Molecular Weight 1905.30 g/mol
Exact Mass 1904.1635912 g/mol
Topological Polar Surface Area (TPSA) 904.00 Ų
XlogP 1.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[21-[6-[[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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.36% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.59% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.31% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 95.81% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.57% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.75% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.12% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.64% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.18% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL3194 P02766 Transthyretin 87.89% 90.71%
CHEMBL2581 P07339 Cathepsin D 87.34% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.15% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.94% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.64% 96.38%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 85.08% 92.67%
CHEMBL340 P08684 Cytochrome P450 3A4 85.03% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.24% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.79% 95.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.89% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.40% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.92% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 80.69% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 80.20% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.15% 93.03%

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.
Excoecaria kawakamii

Cross-Links

Top
PubChem 163027432
LOTUS LTS0079103
wikiData Q105280254