ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL479233
CHEMBL479233
Compound Name SUDACHITIN
ChEMBL Synonyms sudachitin
Max Phase 0
Trade Names
Molecular Formula C18H16O8

Additional synonyms for CHEMBL479233 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C2=CC(=O)c3c(O)c(OC)c(O)c(OC)c3O2
Standard InChI InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14( ...
Download InChI
Standard InChI Key XRHHDQSPFPQKMS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL479233

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
360.3 360.0845 2.6 4 118.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.82 - 1.33 .38 3 26 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL479233. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XRHHDQSPFPQKMS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL479233



BindingDB 50412274
Human Metabolome Database HMDB0037335
IBM Patent System 42747B17593F153BF5272537034848C7
LipidMaps LMPK12111472
Nikkaji J13.496A
PubChem 12443122
PubChem: Thomson Pharma 124399477
SureChEMBL SCHEMBL6361479
ZINC ZINC000014821367

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