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Compound Detail

CHEMBL3039226

CATECHIN TETRAMETHYLETHER
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COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3039226
Name CATECHIN TETRAMETHYLETHER
Phase Preclinical
Structure Type MOL
InChI Key GKPNPQODFXMCGO-IFXJQAMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.76
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22O6
MW 346.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.33

Activity Summary

IC50 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.93 6.93 117.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 117.5 nM 6.93 Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... 34597896

Literature References

PubMed DOI Target Context # Activities
14995101 10.1021/jf040453d Aspergillus niger 2
14995101 10.1021/jf040453d Penicillium sp. 2
14995101 10.1021/jf040453d Pseudomonas fluorescens 2
14995101 10.1021/jf040453d Xanthomonas campestris 2
14995101 10.1021/jf040453d Erwinia amylovora 2
14995101 10.1021/jf040453d Pectobacterium carotovorum 2
34597896 10.1016/j.ejmech.2021.113795 Unchecked 2
14995101 10.1021/jf040453d Fusarium oxysporum 1
14995101 10.1021/jf040453d Trichoderma viride 1
14995101 10.1021/jf040453d Trichoderma reesei 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine