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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445740
CHEMBL445740
Compound Name BETA-CARYOPHYLLENE
ChEMBL Synonyms Beta-Caryophylene | Beta-Caryophyllene
Max Phase 0
Trade Names
Molecular Formula C15H24

Additional synonyms for CHEMBL445740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C\1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
Standard InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h ...
Download InChI
Standard InChI Key NPNUFJAVOOONJE-GFUGXAQUSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL445740

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
204.4 204.1878 4.75 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.42 6.42 0 15 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL445740. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NPNUFJAVOOONJE-GFUGXAQUSA-N
PubChem SID: 144211814 SID: 26754425
Wikipedia Caryophyllene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445740



Brenda 160432 86864 165657
ChEBI 10357
eMolecules 29522736 489405
EPA CompTox Dashboard DTXSID8024739
FDA SRS BHW853AU9H
Human Metabolome Database HMDB0061842
KEGG Ligand C09629
LipidMaps LMPR0103120001
Metabolights MTBLC10357
Nikkaji J3.212C
PubChem 5281515
PubChem: Thomson Pharma 16143555 15195607
SureChEMBL SCHEMBL113830
ZINC ZINC000008234282

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