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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1094469
CHEMBL1094469
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H35NO3

Additional synonyms for CHEMBL1094469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H ...
Download SMILES
Standard InChI InChI=1S/C26H35NO3/c1-6-13-29-26-10-9-24(15-18(26)23(2,3)4)1 ...
Download InChI
Standard InChI Key SIYPUCVGBZTYPW-KNLIIKEYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1094469

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
409.6 409.2617 4.44 3 41.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.64 8.2 4.52 3.9 1 30 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL1094469. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SIYPUCVGBZTYPW-KNLIIKEYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1094469



BindingDB 50318412
PubChem 46887089
ZINC ZINC000049072197

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