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Compound Detail

CHEMBL3608479

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COc1cc([C@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2CO)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608479
Phase Preclinical
Structure Type MOL
InChI Key CQXUAEXKCZVHFJ-UJQPNWSESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
1.01
ALogP
13
HBA
6
HBD
186.0
PSA (Ų)
0.23
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H38O13
MW 582.60
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 1.56

Literature References

PubMed DOI Target Context # Activities
26331986 10.1021/acs.jnatprod.5b00469 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine