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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333306
CHEMBL333306
Compound Name TRANS-ASARONE
ChEMBL Synonyms Alpha-Asarone | Trans-Asarone
Max Phase 0
Trade Names
Molecular Formula C12H16O3

Additional synonyms for CHEMBL333306 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)c(\C=C\C)cc1OC
Standard InChI InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5- ...
Download InChI
Standard InChI Key RKFAZBXYICVSKP-AATRIKPKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333306

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
208.3 208.1099 2.73 4 27.69 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.41 3.41 1 15 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL333306. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKFAZBXYICVSKP-AATRIKPKSA-N
Wikipedia Asarone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333306



ACToR 2883-98-9 494-40-6
BindingDB 50240783
Brenda 24394
ChEBI 78309
eMolecules 478636
EPA CompTox Dashboard DTXSID20197784
FDA SRS DQY9PNE5FK
Human Metabolome Database HMDB0031469
KEGG Ligand C17846
Mcule MCULE-2232214693
Metabolights MTBLC78309
MolPort MolPort-003-925-787
Nikkaji J70.975A J7.927H
NMRShiftDB 2779
PubChem 636822
PubChem: Thomson Pharma 16936949
SureChEMBL SCHEMBL528746
ZINC ZINC000000056550

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