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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517697
CHEMBL517697
Compound Name ANISATIN
ChEMBL Synonyms Anisatin
Max Phase 0
Trade Names
Molecular Formula C15H20O8

Additional synonyms for CHEMBL517697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@H]3O)[C@] ...
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Standard InChI InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)1 ...
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Standard InChI Key GEVWHIDSUOMVRI-FDXYETPJSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL517697. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL517697

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
328.3 328.1158 -1.79 0 133.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.01 - -1.89 -1.89 0 23 0.38

Compound Cross References

ChemSpider ChemSpider:GEVWHIDSUOMVRI-FDXYETPJSA-N
Wikipedia Anisatin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517697



PubChem 44575426

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