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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL313530
CHEMBL313530
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H27NO3

Additional synonyms for CHEMBL313530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@@H]1OC(Cc2c(O)c(O)ccc12)C34C[C@@H]5C[C@@H](C[C@@H](C5)C ...
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Standard InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(2 ...
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Standard InChI Key QLJOSZATCBCBDR-UAKDSABFSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL313530

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
329.4 329.1991 2.93 2 75.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.56 9.12 3.39 1.7 1 24 0.73

Structural Alerts

There are 3 structural alerts for CHEMBL313530. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QLJOSZATCBCBDR-UAKDSABFSA-N
Wikipedia A-77636

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL313530



BindingDB 50007147

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