PlantaeDB Logo
Login Sign-up

2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-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-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 97a9ffee-26b6-4b24-b3b8-1e304a6f838c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-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-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4=C(C(=C7O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)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(=C2C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)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[C@@H]4[C@H]5[C@@H](OC(=O)C6=CC(=C(C(=C6C7=C(C4=C(C(=C7O)O)O)C(=O)O5)O)O)O)[C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)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(=C2C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C75H52O48/c76-20-1-12(2-21(77)41(20)84)67(106)117-30-11-115-68(107)13-3-22(78)42(85)49(92)31(13)32-15(5-24(80)43(86)50(32)93)71(110)120-63(30)65-64-39(38-40(74(113)121-64)37(55(98)57(100)56(38)99)35-16(72(111)122-65)6-25(81)45(88)52(35)95)36-17(7-26(82)46(89)53(36)96)73(112)123-75-60(103)59(102)62-29(118-75)10-114-69(108)18-9-28(116-61-19(66(104)105)8-27(83)47(90)58(61)101)48(91)54(97)34(18)33-14(70(109)119-62)4-23(79)44(87)51(33)94/h1-9,29-30,39,59-60,62-65,75-103H,10-11H2,(H,104,105)/t29-,30-,39+,59-,60-,62-,63-,64+,65+,75+/m1/s1
InChI Key BVIDHDDVWCBYDM-ZIWHIWHVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C75H52O48
Molecular Weight 1721.20 g/mol
Exact Mass 1720.1628034 g/mol
Topological Polar Surface Area (TPSA) 833.00 Ų
XlogP 2.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[(10S,11R,12R,13S,15R)-13-[2-[(14R,15S,19S)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-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-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 98.19% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.96% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.86% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.36% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.27% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.54% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.51% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.50% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.49% 99.23%
CHEMBL2535 P11166 Glucose transporter 92.63% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.08% 95.78%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.78% 94.42%
CHEMBL3194 P02766 Transthyretin 90.85% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.32% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.08% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.36% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 84.27% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.67% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.34% 83.57%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.78% 95.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.65% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 80.75% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.65% 97.31%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.06% 97.53%

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.
Elaeagnus umbellata

Cross-Links

Top
PubChem 16145408
LOTUS LTS0056005
wikiData Q104946585