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Compound Detail

CHEMBL449171

LIGUROBUSTOSIDE I
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C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C/C=C\C(C)(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449171
Name LIGUROBUSTOSIDE I
Phase Preclinical
Structure Type MOL
InChI Key IKDNBBFTJMGDQU-NNPCUNOLSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

624.7
MW (Da)
0.29
ALogP
13
HBA
7
HBD
204.8
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H44O13
MW 624.68
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.36

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
12828473 10.1021/np020568g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine