CROCIN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Oligosaccharide
Molecule Category: UNKNOWN
UNII: 877GWI46C2

Structure
InChI Key SEBIKDIMAPSUBY-RTJKDTQDSA-N
Smile 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
InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H64O24
Molecular Weight 976.97
AlogP -5.23
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 18.0
Polar Surface Area 391.2
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 68.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis, Knee 3 D020370 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 42553-65-1
ChEBI 79068
ChEMBL CHEMBL446785
DrugBank DB11874
EPA CompTox DTXSID7046172
FDA SRS 877GWI46C2
Human Metabolome Database HMDB0002398
KEGG C08589
PubChem 5281233
SureChEMBL SCHEMBL1463936
ZINC ZINC000245224178
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