PlantaeDB Logo
Login Sign-up

FR191512

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 f2a63578-2253-4297-942c-f24a339e282c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 2-[2-[2-[2-[2-[2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)
InChI Key HCXQIVLHUHTXGC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H38O16
Molecular Weight 750.70 g/mol
Exact Mass 750.21598512 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 7.90

Synonyms

Top
2-{2-[(2-{2-[(2-{2-[(2,4-dihydroxy-6-methylbenzoyl)oxy]propyl}-4,6-dihydroxybenzoyl)oxy]propyl}-4,6-dihydroxybenzoyl)oxy]propyl}-4,6-dihydroxybenzoic acid
CHEBI:65912
Q27134408
2-[2-[2-[2-[2-[2-(2,4-Dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid

2D Structure

Top
2D Structure of FR191512

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
CHEMBL2581 P07339 Cathepsin D 95.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.43% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.92% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.20% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.04% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.85% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.76% 96.12%
CHEMBL3194 P02766 Transthyretin 83.36% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.69% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.57% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.95% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.86% 86.33%

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 9810708
LOTUS LTS0209758
wikiData Q27134408