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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487805
CHEMBL487805
Compound Name SCUTELLARIN
ChEMBL Synonyms Scutellarin
Max Phase 0
Trade Names
Molecular Formula C21H18O12

Additional synonyms for CHEMBL487805 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccc(O)cc4 ...
Download SMILES
Standard InChI InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6 ...
Download InChI
Standard InChI Key DJSISFGPUUYILV-ZFORQUDYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487805

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
462.4 462.0798 0.37 4 203.43 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 7 2 12 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.72 - .43 -4.2 2 33 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL487805. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJSISFGPUUYILV-ZFORQUDYSA-N
Wikipedia Scutellarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487805



ACToR 1329-06-2 116122-36-2
BindingDB 50242284
Brenda 157331
ChEBI 61278
eMolecules 36772323
FDA SRS 16IGP0ML9A
IBM Patent System 576C2734A69D7B03137E9AEB8C96CA38
MolPort MolPort-001-740-714
Nikkaji J94.485H
PubChem 185617
PubChem: Thomson Pharma 14907089 15130794
SureChEMBL SCHEMBL4211849
ZINC ZINC000021992916

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