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Compound Detail

CHEMBL487001

ROSACEA ACID B
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C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487001
Name ROSACEA ACID B
Phase Preclinical
Structure Type MOL
InChI Key JMOPTHLWCJXLBX-IJAJUTMCSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
7.40
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O3
MW 456.71
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.50

Literature References

PubMed DOI Target Context # Activities
16124770 10.1021/np050182g Oxysterols receptor LXR-alpha 3
16124770 10.1021/np050182g Oxysterols receptor LXR-beta 3

Data from ChEMBL 36 via Core Engine