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Compound Detail

CHEMBL77705

GARDENIN
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COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77705
Name GARDENIN
Phase Preclinical
Structure Type MOL
InChI Key MQBFFYQCZCKSBX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.22
ALogP
9
HBA
1
HBD
105.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O9
MW 418.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.12

Literature References

PubMed DOI Target Context # Activities
9632366 10.1021/jm970842h Tubulin 2
17391969 10.1016/j.bmc.2007.03.021 HL-60 2
9632366 10.1021/jm970842h Panel NCI-60 (60 carcinoma cell lines) 1
17391969 10.1016/j.bmc.2007.03.021 NON-PROTEIN TARGET 1
12502337 10.1021/np020289t Unchecked 1
12502337 10.1021/np020289t Candida albicans 1
12502337 10.1021/np020289t Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine