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Compound Detail

CHEMBL519878

NEGUNDOSIDE
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C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519878
Name NEGUNDOSIDE
Phase Preclinical
Structure Type MOL
InChI Key RFCSGMIUBXUYSE-KLZCBZFCSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
-0.52
ALogP
11
HBA
6
HBD
192.4
PSA (Ų)
0.28
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 C23H28O12
MW 496.47
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 2.43

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
26491981 10.1016/j.ejmech.2015.10.014 Unchecked 3
15620243 10.1021/np040117r Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine