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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446785
CHEMBL446785
Compound Name CROCIN
ChEMBL Synonyms Crocin 1 | Crocetin Di(Beta-Gentiobiosyl)Ester | Crocin
Max Phase 0
Trade Names
Molecular Formula C44H64O24

Additional synonyms for CHEMBL446785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@@H]1O[C@H](CO[C@@H]2 ...
Download SMILES
Standard InChI InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(5 ...
Download InChI
Standard InChI Key SEBIKDIMAPSUBY-RTJKDTQDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL446785

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
977 976.3788 -5.23 18 391.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
24 14 3 24 14 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.2 - -4.74 -4.74 0 68 0.03

Structural Alerts

There are 14 structural alerts for CHEMBL446785. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SEBIKDIMAPSUBY-RTJKDTQDSA-N
PubChem SID: 144205390 SID: 29216153

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446785



ACToR 42553-65-1 94238-00-3
BindingDB 50260195
Brenda 195053
CarotenoidDB CA00898
ChEBI 79068
DrugBank DB11874
EPA CompTox Dashboard DTXSID7046172
FDA SRS 877GWI46C2
Human Metabolome Database HMDB0002398
KEGG Ligand C08589
Metabolights MTBLC79068
MolPort MolPort-039-052-298
Nikkaji J16.015F
PubChem 5281233
Rhea 79068
SureChEMBL SCHEMBL1463936
ZINC ZINC000245224178

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/SEBIKDIMAPSUBY-RTJKDTQDSA-N spacer
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