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Compound Detail

CHEMBL1223741

CRYPTOCHINONE B
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O=C1C[C@H]2C3=C(C[C@H](O)[C@H]2O1)O[C@H](c1ccccc1)CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223741
Name CRYPTOCHINONE B
Phase Preclinical
Structure Type MOL
InChI Key LCYOEQRSFIXYFW-PYERRIOISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
1.67
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.91

Literature References

PubMed DOI Target Context # Activities
25127166 10.1016/j.bmcl.2014.07.045 Bile acid receptor 11
20704331 10.1021/np100014j MCF7 1
20704331 10.1021/np100014j NCI-H460 1
20704331 10.1021/np100014j SF-268 1
25127166 10.1016/j.bmcl.2014.07.045 HepG2 1
25127166 10.1016/j.bmcl.2014.07.045 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine