Compound Detail

CHEMBL446785

CROCIN

🧪 Phase III

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🧪 Phase III

CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446785
Name	CROCIN
Phase	Phase III
Structure Type	MOL
InChI Key	SEBIKDIMAPSUBY-RTJKDTQDSA-N

Known Names

.alpha.-crocin Crocetin di(beta-gentiobiosyl)ester Crocetin di-gentiobiose ester Crocin Crocin 1

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

977.0

MW (Da)

-5.23

ALogP

HBA

HBD

391.2

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Oligosaccharide
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem

-rocin

Extended Properties

Molecular Formula	C44H64O24
MW	976.97
Aromatic Rings	0
Heavy Atoms	68
NP-Likeness	1.11

Indications

Osteoarthritis, Knee

Activity Summary

IC50 3 meas.

Literature References

PubMed	DOI	Target Context	# Activities
25740159	10.1016/j.bmcl.2015.02.013	No relevant target	8
35307617	10.1016/j.ejmech.2022.114291	Liver	4
12398542	10.1021/np020188v	Tyrosinase	1
23305920	10.1016/j.bmcl.2012.11.099	RAW264.7	1
23353754	10.1016/j.ejmech.2012.12.038	Enterovirus A71	1
24904963	10.1016/j.ejmech.2014.05.048	Amine oxidase [flavin-containing] A	1
24904963	10.1016/j.ejmech.2014.05.048	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine