PlantaeDB Logo
Login Sign-up

4-[4-[5-[[3-[4-(4-Carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,5-dihydroxy-4-methylphenyl]methyl]-2-(carboxymethyl)-4,6-dihydroxy-3-methylphenyl]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimeth

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 6ec60813-bbaf-472b-9c56-401dd65795f4
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 4-[4-[5-[[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,5-dihydroxy-4-methylphenyl]methyl]-2-(carboxymethyl)-4,6-dihydroxy-3-methylphenyl]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILES (Canonical) CC1=C(C(=C(C(=C1C2=C(C(=C(C(=C2CC(=O)O)C)O)CC3=CC(=C(C(=C3O)C(=O)OC4=C(C(=C(C(=C4C)C)C(=O)OC5=C(C(=C(C(=C5C)C)C(=O)O)OC)C)OC)C)C)O)O)C)OC)C(=O)OC6=C(C(=C(C(=C6C)C)C(=O)O)OC)C)C
SMILES (Isomeric) CC1=C(C(=C(C(=C1C2=C(C(=C(C(=C2CC(=O)O)C)O)CC3=CC(=C(C(=C3O)C(=O)OC4=C(C(=C(C(=C4C)C)C(=O)OC5=C(C(=C(C(=C5C)C)C(=O)O)OC)C)OC)C)C)O)O)C)OC)C(=O)OC6=C(C(=C(C(=C6C)C)C(=O)O)OC)C)C
InChI InChI=1S/C62H66O20/c1-22-23(2)45(61(74)81-51-27(6)24(3)43(58(69)70)55(77-16)33(51)12)54(76-15)32(11)41(22)47-37(21-40(64)65)30(9)48(66)38(50(47)68)19-36-20-39(63)31(10)42(49(36)67)60(73)80-53-29(8)26(5)46(57(79-18)35(53)14)62(75)82-52-28(7)25(4)44(59(71)72)56(78-17)34(52)13/h20,63,66-68H,19,21H2,1-18H3,(H,64,65)(H,69,70)(H,71,72)
InChI Key SJKGYSSWTDGUHO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H66O20
Molecular Weight 1131.20 g/mol
Exact Mass 1130.41474449 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 12.30

Synonyms

Top
4-[4-[5-[[3-[4-(4-Carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,5-dihydroxy-4-methylphenyl]methyl]-2-(carboxymethyl)-4,6-dihydroxy-3-methylphenyl]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
DTXSID50162526
4-[4-[5-[[3-[4-(4-Carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,5-dihydroxy-4-methylphenyl]methyl]-2-(carboxymethyl)-4,6-dihydroxy-3-methylphenyl]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimeth
1-(4-((4-Carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-3-methoxy-2,5,6-trimethylphenyl) 3-((3-((4-((4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-2,6-dihydroxy-4-methylphenyl)methyl)-2,4-dihydroxy-3,6-dimethylbenzoate
Benzoic acid, 3-((3-((4-((4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-2,6-dihydroxy-4-methylphenyl)methyl)-2,4-dihydroxy-3,6-dimethyl-, 1-(4-((4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)-3-methoxy-2,5,6-trimethylphenyl) ester

2D Structure

Top
2D Structure of 4-[4-[5-[[3-[4-(4-Carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,5-dihydroxy-4-methylphenyl]methyl]-2-(carboxymethyl)-4,6-dihydroxy-3-methylphenyl]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimeth

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 96.38% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.91% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.66% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.51% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.27% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.16% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.69% 96.09%
CHEMBL3194 P02766 Transthyretin 87.19% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.96% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.39% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.22% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.86% 97.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.60% 96.09%
CHEMBL2535 P11166 Glucose transporter 82.72% 98.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.46% 98.75%

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.
There are no matching plants.

Cross-Links

Top
PubChem 16131038
LOTUS LTS0221344
wikiData Q83031217