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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1979562
CHEMBL1979562
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C34H47NO11

Additional synonyms for CHEMBL1979562 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@ ...
Download SMILES
Standard InChI InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)3 ...
Download InChI
Standard InChI Key XFSBVAOIAHNAPC-XTHSEXKGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1979562

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
645.8 645.3149 0.65 9 153.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 3 2 12 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.14 5.15 .87 .86 1 46 0.32

Structural Alerts

There are 1 structural alerts for CHEMBL1979562. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFSBVAOIAHNAPC-XTHSEXKGSA-N
PubChem SID: 105839 SID: 144205568

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1979562



ACToR 302-27-2
ChEBI 2430
eMolecules 26424222
EPA CompTox Dashboard DTXSID4046319
Guide to Pharmacology 2617
IBM Patent System DCC5E52697164271D1FF91101899B94A
KEGG Ligand C06091
MolPort MolPort-002-527-310
PubChem 245005
PubChem: Thomson Pharma 163428224
SureChEMBL SCHEMBL73323

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