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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1192
CHEMBL1192
Compound Name XANTHOTOXOL
ChEMBL Synonyms Xanthoxol | Xanthotoxol | 8-Hydroxypsoralen
Max Phase 0
Trade Names
Molecular Formula C11H6O4

Additional synonyms for CHEMBL1192 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c2OC(=O)C=Cc2cc3ccoc13
Standard InChI InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/ ...
Download InChI
Standard InChI Key JWVYQQGERKEAHW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1192

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
202.2 202.0266 2.24 0 63.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.74 - 1.41 -.25 3 15 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL1192. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JWVYQQGERKEAHW-UHFFFAOYSA-N
PubChem SID: 85272345

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1192



ACToR 2009-24-7
BindingDB 50361378
Brenda 30510
ChEBI 15709
ChemicalBook CB9438695
eMolecules 747278
EPA CompTox Dashboard DTXSID50173910
Human Metabolome Database HMDB0029457
IBM Patent System 8D62A37FFE7DFFA8DE5516785FB18636
KEGG Ligand C00841
Mcule MCULE-4145719408
MolPort MolPort-000-880-980
Nikkaji J7.847F
NMRShiftDB 10017718
PubChem 65090
PubChem: Thomson Pharma 15463251
Rhea 15709
SureChEMBL SCHEMBL499269
ZINC ZINC000000895404

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