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Berchemolide

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

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Internal ID b67b47f7-5fc4-4d36-9b49-c6b74b702c81
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
SMILES (Canonical) CC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI InChI=1S/C28H34O16/c1-11-7-13(4-5-14(11)41-27-23(34)21(32)19(30)17(9-29)43-27)26(38)40-10-18-20(31)22(33)24(35)28(44-18)42-15-6-3-12(25(36)37)8-16(15)39-2/h3-8,17-24,27-35H,9-10H2,1-2H3,(H,36,37)/t17-,18-,19-,20-,21+,22+,23-,24-,27-,28-/m1/s1
InChI Key PHSXNKUCYFWOAY-OKNYKLPDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H34O16
Molecular Weight 626.60 g/mol
Exact Mass 626.18468499 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP -0.90

Synonyms

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142569-83-3
DTXSID10162087
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acid
RefChem:119050
DTXCID9084578
4-({6-O-[4-(beta-D-Glucopyranosyloxy)-3-methylbenzoyl]-beta-D-glucopyranosyl}oxy)-3-methoxybenzoic acid
Benzoic acid, 4-((6-O-(4-(beta-D-glucopyranosyloxy)-3-methoxybenzoyl)-beta-D-glucopyranosyl)oxy)-3-methoxy-, intramol. 1,6''-ester

2D Structure

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2D Structure of Berchemolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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
CHEMBL3060 Q9Y345 Glycine transporter 2 94.27% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.66% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.20% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 92.96% 94.45%
CHEMBL3194 P02766 Transthyretin 88.78% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 87.58% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 84.99% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.94% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.42% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.41% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.05% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.42% 94.00%
CHEMBL5028 O14672 ADAM10 80.10% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 3083363
LOTUS LTS0130222
wikiData Q83030621