ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1275999
CHEMBL1275999
Compound Name GAMMA-THUJAPLICIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL1275999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C1=CC=C(O)C(=O)C=C1
Standard InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3, ...
Download InChI
Standard InChI Key WKEWHSLZDDZONF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1275999

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
164.2 164.0837 1.88 1 37.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - 1.14 .98 1 12 0.69

Structural Alerts

There are 6 structural alerts for CHEMBL1275999. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WKEWHSLZDDZONF-UHFFFAOYSA-N
PubChem SID: 81804

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1275999



ACToR 672-76-4
BindingDB 50330795
Brenda 23620
ChEBI 10578
EPA CompTox Dashboard DTXSID2060969
IBM Patent System 1833DC5759313A70D2A6356CA3051FC3
KEGG Ligand C09905
Nikkaji J13.747B
PubChem 12649
PubChem: Thomson Pharma 15194926
SureChEMBL SCHEMBL10668692
ZINC ZINC000000899531

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