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Compound Detail

CHEMBL3581998

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C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581998
Phase Preclinical
Structure Type MOL
InChI Key XMQYQZWCUZLFBV-ZZVNWHJRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
2.05
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O8
MW 466.57
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.65

Literature References

PubMed DOI Target Context # Activities
25946116 10.1021/acs.jnatprod.5b00116 HCT-116 2
25946116 10.1021/acs.jnatprod.5b00116 PC-3 2
25946116 10.1021/acs.jnatprod.5b00116 MCF7 1
25946116 10.1021/acs.jnatprod.5b00116 NON-PROTEIN TARGET 1
25946116 10.1021/acs.jnatprod.5b00116 Sindbis virus 1
25946116 10.1021/acs.jnatprod.5b00116 Semliki Forest virus 1
25946116 10.1021/acs.jnatprod.5b00116 Vero 1

Data from ChEMBL 36 via Core Engine