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Compound Detail

CHEMBL453665

JABOROSALACTONE S
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CC1=C(C)C(=O)O[C@@H]([C@@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453665
Name JABOROSALACTONE S
Phase Preclinical
Structure Type MOL
InChI Key DOBNBKPRQVPEOA-RZJMIXBHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
1.79
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H38O8
MW 502.60
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.45

Literature References

PubMed DOI Target Context # Activities
12027740 10.1021/np0106337 Unchecked 2
12027740 10.1021/np0106337 Quinone oxidoreductase 2
12027740 10.1021/np0106337 ADMET 1

Data from ChEMBL 36 via Core Engine