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Compound Detail

CHEMBL4211691

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C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](C(=O)C(C)C(C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211691
Phase Preclinical
Structure Type MOL
InChI Key SMCXDTCJZZTERG-YISXPDHPSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
4.72
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H46O8
MW 546.70
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.35

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
28240909 10.1021/acs.jnatprod.7b00006 Unchecked 1
28240909 10.1021/acs.jnatprod.7b00006 HeLa 1

Data from ChEMBL 36 via Core Engine