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Compound Detail

CHEMBL498737

XYLOPINIC ACID
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C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498737
Name XYLOPINIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RUHZHLBOQLNVIX-DPAMAIROSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
3.76
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30O5
MW 374.48
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 3.31

Literature References

PubMed DOI Target Context # Activities
11430019 10.1021/np0003995 Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 ADMET 1

Data from ChEMBL 36 via Core Engine