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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL307341
CHEMBL307341
Compound Name AURAPTENE
ChEMBL Synonyms Auraptene | 7-Geranyloxycoumarin
Max Phase 0
Trade Names
Molecular Formula C19H22O3

Additional synonyms for CHEMBL307341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\COc1ccc2C=CC(=O)Oc2c1)\C)C
Standard InChI InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10 ...
Download InChI
Standard InChI Key RSDDHGSKLOSQFK-RVDMUPIBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL307341

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
298.4 298.1569 5.18 6 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.17 5.17 1 22 0.41

Structural Alerts

There are 8 structural alerts for CHEMBL307341. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RSDDHGSKLOSQFK-RVDMUPIBSA-N
PubChem SID: 24823973 SID: 26750087 SID: 26753790
Wikipedia Auraptene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL307341



ACToR 495-02-3
BindingDB 50361373
ChEBI 134355
eMolecules 17700115
FDA SRS F79I1ZEL2E
Human Metabolome Database HMDB0034054
LINCS LSM-43035
Mcule MCULE-3823939164
Metabolights MTBLC134355
MolPort MolPort-001-740-270
Nikkaji J108.361I J494.165I
PubChem 1550607
PubChem: Thomson Pharma 15468487
SureChEMBL SCHEMBL2535029
ZINC ZINC000001658901

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