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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452767
CHEMBL452767
Compound Name CASTICIN
ChEMBL Synonyms Casticin | Vitexicarpin
Max Phase 0
Trade Names
Molecular Formula C19H18O8

Additional synonyms for CHEMBL452767 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(O)c3
Standard InChI InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22 ...
Download InChI
Standard InChI Key PJQLSMYMOKWUJG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452767

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
374.3 374.1002 2.29 5 103.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.13 - 2.22 .92 2 27 0.82

Structural Alerts

There are 5 structural alerts for CHEMBL452767. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJQLSMYMOKWUJG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452767



ACToR 479-91-4
ChEBI 69355
eMolecules 2736679
EPA CompTox Dashboard DTXSID80197326
FDA SRS 753GT729OU
Human Metabolome Database HMDB0030660
IBM Patent System 782EC931AB30ECC2DDE528D3BCFBBAB3
LipidMaps LMPK12113010
Mcule MCULE-1109099300
Metabolights MTBLC69355
MolPort MolPort-005-938-589
Nikkaji J94.548J
PubChem 5315263
PubChem: Thomson Pharma 15350648
SureChEMBL SCHEMBL382354
ZINC ZINC000006018556

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