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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1224512
CHEMBL1224512
Compound Name HISPIDIN
ChEMBL Synonyms Hispidin
Max Phase 0
Trade Names
Molecular Formula C13H10O5

Additional synonyms for CHEMBL1224512 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=CC(=O)OC(=C1)\C=C\c2ccc(O)c(O)c2
Standard InChI InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12 ...
Download InChI
Standard InChI Key SGJNQVTUYXCBKH-HNQUOIGGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1224512

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 1.93 2 90.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.9 - 1.24 -1.19 2 18 0.7

Structural Alerts

There are 4 structural alerts for CHEMBL1224512. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGJNQVTUYXCBKH-HNQUOIGGSA-N
PubChem SID: 50106439 SID: 90340740

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1224512



Brenda 63171
ChEBI 36332
ChemicalBook CB3500046
eMolecules 539223
FDA SRS SSJ18CG55E
IBM Patent System AEB43190EAD1548E71C83C800F1579B5
LINCS LSM-42859
Metabolights MTBLC36332
MolPort MolPort-003-941-572
Nikkaji J11.547I
NMRShiftDB 20249468
PubChem 54685921
PubChem: Drugs of the Future 12015784
PubChem: Thomson Pharma 15044740
SureChEMBL SCHEMBL246649
ZINC ZINC000100031035

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