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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL289191
CHEMBL289191
Compound Name LUPEOL
ChEMBL Synonyms Lupeol | Fagarasterol | Monogynol B | Clerodol | Farganasterol
Max Phase 0
Trade Names
Molecular Formula C30H50O

Additional synonyms for CHEMBL289191 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL289191

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 7.4 1 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
- - 10.46 10.46 0 31 0.43

Structural Alerts

There are 2 structural alerts for CHEMBL289191. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MQYXUWHLBZFQQO-QGTGJCAVSA-N
PubChem SID: 397292
Wikipedia Lupeol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL289191



ACToR 545-47-1
BindingDB 50377927
Brenda 3130
ChEBI 6570
DrugBank DB12622
eMolecules 10141789
FDA SRS O268W13H3O
IBM Patent System 063551B35153C7F905DBB2F84263DC9A
KEGG Ligand C08628
LipidMaps LMPR0106130001
Metabolights MTBLC6570
MolPort MolPort-006-111-741
Nikkaji J6.423H
PubChem 259846
PubChem: Thomson Pharma 14929756 16245752
SureChEMBL SCHEMBL148518
ZINC ZINC000004081455

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