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Compound Detail

CHEMBL2297044

3'-O-METHYL EPICATECHIN
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COc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297044
Name 3'-O-METHYL EPICATECHIN
Phase Preclinical
Structure Type MOL
InChI Key NJHJXXLBWQXMRO-CZUORRHYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
1.85
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H16O6
MW 304.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 2.14

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of NADPH oxidase in Homo sapiens (human) HUVEC cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0353-y Unchecked 1

Data from ChEMBL 36 via Core Engine