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Compound Detail

CHEMBL523209

BARBINERVIC ACID
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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@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523209
Name BARBINERVIC ACID
Phase Preclinical
Structure Type MOL
InChI Key YLHQFGOOMKJFLP-JGLQYCRZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
5.18
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.40
QED
1
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 C30H48O5
MW 488.71
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.21

Literature References

PubMed DOI Target Context # Activities
18798681 10.1021/np800298w Tyrosine-protein phosphatase non-receptor type 1 1
35500202 10.1021/acs.jnatprod.1c01166 Sentrin-specific protease 1 1

Data from ChEMBL 36 via Core Engine