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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL140796
CHEMBL140796
Compound Name ISOPIMPINELLIN
ChEMBL Synonyms Isopimpinellin | 5,8-Dimethoxypsoralen
Max Phase 0
Trade Names
Molecular Formula C13H10O5

Additional synonyms for CHEMBL140796 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c2OC(=O)C=Cc2c(OC)c3ccoc13
Standard InChI InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(1 ...
Download InChI
Standard InChI Key DFMAXQKDIGCMTL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL140796

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
246.2 246.0528 2.56 2 61.81 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.41 1.41 3 18 0.65

Structural Alerts

There are 7 structural alerts for CHEMBL140796. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DFMAXQKDIGCMTL-UHFFFAOYSA-N
PubChem SID: 26725088 SID: 26749581 SID: 472244

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL140796



ACToR 482-27-9
BindingDB 50361386
Brenda 30097
ChEBI 28853
ChemicalBook CB6207988
eMolecules 873985
EPA CompTox Dashboard DTXSID30197457
FDA SRS 20GCF755G6
Human Metabolome Database HMDB0034312
IBM Patent System A196D54776EC28CFDD1818FF00F75F64
KEGG Ligand C02162
LINCS LSM-25618
Mcule MCULE-5163280216
MolPort MolPort-000-882-064
Nikkaji J5.787H
NMRShiftDB 20180201
PubChem 68079
PubChem: Thomson Pharma 15122074
Rhea 28853
SureChEMBL SCHEMBL498907
ZINC ZINC000000314951

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