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Compound Detail

CHEMBL1651085

CITRUSOSIDE B
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C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)CC(C)(O)CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651085
Name CITRUSOSIDE B
Phase Preclinical
Structure Type MOL
InChI Key UBQMQNATXUCNPX-RCRVUDQWSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

720.8
MW (Da)
2.63
ALogP
15
HBA
5
HBD
224.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H48O15
MW 720.77
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness 1.80

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
20964319 10.1021/np100531x Cholinesterase 1

Data from ChEMBL 36 via Core Engine