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Compound Detail

CHEMBL229460

ANTRODIOXOLANONE
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COc1cc(OC)c(OC)c(C)c1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#Cc1c(OC)cc(OC)c(OC)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229460
Name ANTRODIOXOLANONE
Phase Preclinical
Structure Type MOL
InChI Key NJECTZSLZHQUFD-ISILISOKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.44
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.40
QED
1
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 C29H32O9
MW 524.57
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.68

Literature References

PubMed DOI Target Context # Activities
17559265 10.1021/np070045e Neutrophil 1

Data from ChEMBL 36 via Core Engine