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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1275969
CHEMBL1275969
Compound Name ALPHA-THUJAPLICIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL1275969 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1275969

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
7.4 - 1.14 .84 1 12 0.69

Structural Alerts

There are 6 structural alerts for CHEMBL1275969. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TUFYVOCKVJOUIR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1275969



ACToR 1946-74-3 51890-80-3
BindingDB 50330793
Brenda 22991
EPA CompTox Dashboard DTXSID70173098
IBM Patent System 9596BE9458091D61A523093A5C9038C0 A952F2034355C6FE6406FE6FC104920D
Nikkaji J12.272F
PubChem 80297
PubChem: Thomson Pharma 14748081
SureChEMBL SCHEMBL355645
ZINC ZINC000002041733

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