ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL251280
CHEMBL251280
Compound Name ALPHA-HUMULONE
ChEMBL Synonyms Alpha-Humulene
Max Phase 0
Trade Names
Molecular Formula C15H24

Additional synonyms for CHEMBL251280 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C\1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C
Standard InChI InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7 ...
Download InChI
Standard InChI Key FAMPSKZZVDUYOS-HRGUGZIWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL251280

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 5.04 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.59 6.59 0 15 0.49

Structural Alerts

There are 1 structural alerts for CHEMBL251280. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FAMPSKZZVDUYOS-HRGUGZIWSA-N
Wikipedia Humulene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL251280



Brenda 12175
ChEBI 5768
eMolecules 518597
EPA CompTox Dashboard DTXSID30858793
FDA SRS 54W56MD2WD
KEGG Ligand C09684
LipidMaps LMPR0103110001
Metabolights MTBLC5768
NMRShiftDB 10027526
PubChem 5281520
PubChem: Thomson Pharma 15389826
Rhea 5768
SureChEMBL SCHEMBL106386
ZINC ZINC000030726967

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