PlantaeDB Logo
Login Sign-up

2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10R,11S)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-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-14-yl]-3,4,17,18,19-pentahydroxy-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-5-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 e71ac057-f534-42bc-b0f1-21e821a09785
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10R,11S)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-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-14-yl]-3,4,17,18,19-pentahydroxy-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-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)C9=C(C(=C(C=C9C(=O)OC1COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)OC1C1C2C(C3=C(C(=C(C(=C3C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
SMILES (Isomeric) C1[C@@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)[C@H]5[C@@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)C9=C(C(=C(C=C9C(=O)O[C@H]1COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O[C@H]1[C@H]1[C@@H]2[C@@H](C3=C(C(=C(C(=C3C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI InChI=1S/C89H58O56/c90-22-1-13(2-23(91)48(22)99)80(125)138-32-11-136-82(127)20-10-31(137-72-21(79(123)124)9-30(98)55(106)71(72)122)56(107)63(114)37(20)36-16(5-26(94)51(102)59(36)110)84(129)140-73(32)77-75-44(43-45(88(133)142-75)41(64(115)69(120)66(43)117)38-17(86(131)144-77)6-27(95)52(103)60(38)111)40-19(8-29(97)54(105)62(40)113)83(128)139-33-12-135-81(126)14-3-24(92)49(100)57(108)34(14)35-15(4-25(93)50(101)58(35)109)85(130)141-74(33)78-76-68(119)47-46(89(134)143-76)42(65(116)70(121)67(47)118)39-18(87(132)145-78)7-28(96)53(104)61(39)112/h1-10,32-33,44,68,73-78,90-122H,11-12H2,(H,123,124)/t32-,33-,44-,68+,73+,74+,75-,76-,77-,78-/m0/s1
InChI Key CVXCHYSASWNMEU-SBCULTQVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C89H58O56
Molecular Weight 2023.40 g/mol
Exact Mass 2022.1690705 g/mol
Topological Polar Surface Area (TPSA) 977.00 Ų
XlogP 3.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10R,11S)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-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-14-yl]-3,4,17,18,19-pentahydroxy-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-5-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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.58% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 96.99% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.33% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.64% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.99% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.29% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.06% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.73% 94.42%
CHEMBL3194 P02766 Transthyretin 92.42% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.97% 97.21%
CHEMBL2535 P11166 Glucose transporter 89.97% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.76% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.37% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.29% 95.78%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.27% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 85.72% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.01% 98.95%
CHEMBL1811 P34995 Prostanoid EP1 receptor 84.43% 95.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.04% 95.56%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.34% 95.52%
CHEMBL4530 P00488 Coagulation factor XIII 80.05% 96.00%

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 100936651
LOTUS LTS0155220
wikiData Q104971062