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Compound Detail

CHEMBL522108

CEANOTHANOLIC ACID
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](CO)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522108
Name CEANOTHANOLIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RKMUCNGZSACLLA-IMBMMKFRSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
5.92
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.45
QED
1
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 C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.07

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
18842418 10.1016/j.bmc.2008.09.053 PANC-1 2
18842418 10.1016/j.bmc.2008.09.053 DU-145 2
18842418 10.1016/j.bmc.2008.09.053 Zinc finger protein GLI1 1
18842418 10.1016/j.bmc.2008.09.053 ADMET 1

Data from ChEMBL 36 via Core Engine