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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455357
CHEMBL455357
Compound Name
ChEMBL Synonyms Alpha-Amyrin
Max Phase 0
Trade Names
Molecular Formula C30H50O

Additional synonyms for CHEMBL455357 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C ...
Download SMILES
Standard InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19) ...
Download InChI
Standard InChI Key FSLPMRQHCOLESF-SFMCKYFRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455357

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
426.7 426.3862 8.02 0 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.64 10.64 0 31 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL455357. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FSLPMRQHCOLESF-SFMCKYFRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455357



BindingDB 50241956
Brenda 7720
ChEBI 10213
eMolecules 517819
FDA SRS 30ZAG40J8N
IBM Patent System 309445B9883A79C5C4EA78021C17E1B3
KEGG Ligand C08615
LipidMaps LMPR0106170001
MolPort MolPort-003-892-645
Nikkaji J6.928K
PubChem 73170
Rhea 10213
SureChEMBL SCHEMBL377781
ZINC ZINC000004097713

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