Compound Detail

CHEMBL444468

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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL444468
Phase	Preclinical
Structure Type	MOL
InChI Key	HKNBJSRIYRDSLB-MIORVHIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

756.7

MW (Da)

-2.84

ALogP

HBA

HBD

328.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C33H40O20
MW	756.66
Aromatic Rings	3
Heavy Atoms	53
NP-Likeness	1.89

Literature References

PubMed	DOI	Target Context	# Activities
12193020	10.1021/np020058m	Aldo-keto reductase family 1 member B1	3
26558405	10.1021/acs.jnatprod.5b00502	Hepatocyte	1
26558405	10.1021/acs.jnatprod.5b00502	No relevant target	1

Data from ChEMBL 36 via Core Engine