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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485818
CHEMBL485818
Compound Name BAICALIN
ChEMBL Synonyms Baicalin
Max Phase 0
Trade Names
Molecular Formula C21H18O11

Additional synonyms for CHEMBL485818 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4)O[C@@H]([C@@ ...
Download SMILES
Standard InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23 ...
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Standard InChI Key IKIIZLYTISPENI-ZFORQUDYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL485818

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
446.4 446.0849 0.61 4 183.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 2 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.72 - 1.43 -3.2 2 32 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL485818. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IKIIZLYTISPENI-ZFORQUDYSA-N
Wikipedia Baicalin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485818



BindingDB 50242173
Brenda 3678 7611 41330 5859 156593 42510
ChEBI 2981
DrugCentral 4055
eMolecules 522825
FDA SRS 347Q89U4M5
IBM Patent System 7BF2BDC97A324424431CDC5BFEAE6D03
KEGG Ligand C10025
Mcule MCULE-3859472029 MCULE-3514254258
Metabolights MTBLC2981
MolPort MolPort-001-741-407
Nikkaji J94.473D
PDBe 0XE
PubChem 64982
PubChem: Thomson Pharma 14808371
SureChEMBL SCHEMBL285082
ZINC ZINC000003943903

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