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Compound Detail

CHEMBL2037032

BRUCEANIC ACID E
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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@](C)(CC(=O)O)[C@H](C(C)=O)C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037032
Name BRUCEANIC ACID E
Phase Preclinical
Structure Type MOL
InChI Key USQBKJMZGOZWID-AYJGHYFRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

524.5
MW (Da)
-0.22
ALogP
11
HBA
3
HBD
183.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H32O12
MW 524.52
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.33

Literature References

PubMed DOI Target Context # Activities
22506620 10.1021/np200920c HCT-8 1
22506620 10.1021/np200920c HepG2 1
22506620 10.1021/np200920c BGC-823 1
22506620 10.1021/np200920c A549 1
22506620 10.1021/np200920c SK-OV-3 1

Data from ChEMBL 36 via Core Engine