ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452687
CHEMBL452687
Compound Name SABINENE
ChEMBL Synonyms Sabinene
Max Phase 0
Trade Names
Molecular Formula C10H16

Additional synonyms for CHEMBL452687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C12CCC(=C)C1C2
Standard InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H ...
Download InChI
Standard InChI Key NDVASEGYNIMXJL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452687

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
136.2 136.1252 3 1 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
- - 3.94 3.94 0 10 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL452687. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDVASEGYNIMXJL-UHFFFAOYSA-N
Wikipedia Sabinene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452687



ACToR 3387-41-5
Brenda 41810 44807
ChEBI 50027
ChemicalBook CB5485888
eMolecules 6204032
EPA CompTox Dashboard DTXSID70863164
IBM Patent System B7CCCA0969D7B974C091DE39189007D9
KEGG Ligand C16777
Mcule MCULE-3593242171
Metabolights MTBLC50027
MolPort MolPort-006-115-296
Nikkaji J7.728C
PubChem 18818
PubChem: Thomson Pharma 15119997
SureChEMBL SCHEMBL60243

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