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Compound Detail

CHEMBL5434610

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COc1c(O)c(O)c2c(c1O)C(=O)c1cc(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434610
Phase Preclinical
Structure Type MOL
InChI Key LJIXGYLEAVPBHF-PYMOYOQVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
-0.93
ALogP
12
HBA
7
HBD
203.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O12
MW 478.41
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.94

Literature References

PubMed DOI Target Context # Activities
37708055 10.1021/acs.jnatprod.2c01157 A549 3
37708055 10.1021/acs.jnatprod.2c01157 AGS 3
37708055 10.1021/acs.jnatprod.2c01157 T-24 3
37708055 10.1021/acs.jnatprod.2c01157 Candida albicans 2
37708055 10.1021/acs.jnatprod.2c01157 Escherichia coli 2
37708055 10.1021/acs.jnatprod.2c01157 Staphylococcus aureus 2

Data from ChEMBL 36 via Core Engine