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Compound Detail

CHEMBL448388

BREVICUSPISAPONIN 1
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C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448388
Name BREVICUSPISAPONIN 1
Phase Preclinical
Structure Type MOL
InChI Key BHSUFIXFUOVBAB-IGICXXOISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
3.64
ALogP
8
HBA
6
HBD
156.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H56O9
MW 620.82
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 3.12

Literature References

PubMed DOI Target Context # Activities
15497942 10.1021/np040059+ Trypanosoma cruzi 1
15497942 10.1021/np040059+ Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine