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Compound Detail

CHEMBL552109

SOPHORONOL B
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COc1c([C@]2(O)COc3cc(O)cc(O)c3C2=O)ccc2c1C=CC(C)(CO)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552109
Name SOPHORONOL B
Phase Preclinical
Structure Type MOL
InChI Key XVFVOIOTKHNXRQ-BPGUCPLFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.73
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O8
MW 400.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.83

Literature References

PubMed DOI Target Context # Activities
19572738 10.1021/np900144c Plasmodium falciparum 1
19572738 10.1021/np900144c CHO 1

Data from ChEMBL 36 via Core Engine