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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL547470
CHEMBL547470
Compound Name DIHYDROEMETINE
ChEMBL Synonyms Dihydroemetine
Max Phase 0
Trade Names
Molecular Formula C29H38N2O4

Additional synonyms for CHEMBL547470 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1
Standard InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5 ...
Download InChI
Standard InChI Key XXLZPUYGHQWHRN-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL547470. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL547470

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
478.6 478.2832 4.96 7 52.19 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.86 3.95 2.24 2 35 0.57

Compound Cross References

ChemSpider ChemSpider:XXLZPUYGHQWHRN-UHFFFAOYSA-N
Wikipedia Dehydroemetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL547470



IBM Patent System F2141A4201D5B0445D653FBCFD27F177
PubChem 17558
SureChEMBL SCHEMBL13912590

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