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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486017
CHEMBL486017
Compound Name ASTILBIN
ChEMBL Synonyms Astilbin
Max Phase 0
Trade Names
Molecular Formula C21H22O11

Additional synonyms for CHEMBL486017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c( ...
Download SMILES
Standard InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(2 ...
Download InChI
Standard InChI Key ZROGCCBNZBKLEL-MPRHSVQHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL486017

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
450.4 450.1162 0.62 3 186.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 2 11 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.34 - 1.06 .52 2 32 0.33

Structural Alerts

There are 6 structural alerts for CHEMBL486017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZROGCCBNZBKLEL-MPRHSVQHSA-N
Wikipedia Astilbin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486017



ACToR 29838-67-3
ChEBI 38200
eMolecules 25719467
Human Metabolome Database HMDB33850
Mcule MCULE-6234117773
Metabolights MTBLC38200
Nikkaji J490.151G
PubChem 119258
PubChem: Thomson Pharma 14759886 15280677
ZINC ZINC000031156118

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