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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45068
CHEMBL45068
Compound Name PHLORETIN
ChEMBL Synonyms Phloretin | 2',4,4',6'-Tetrahydroxydihydrochalcone | 2',4,4',6'-Tetrahydroxy-Dihydrochalcone
Max Phase 0
Trade Names
Molecular Formula C15H14O5

Additional synonyms for CHEMBL45068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
Standard InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-1 ...
Download InChI
Standard InChI Key VGEREEWJJVICBM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL45068

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
274.3 274.0841 2.32 4 97.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.16 - 2.51 1.98 2 20 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL45068. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGEREEWJJVICBM-UHFFFAOYSA-N
PubChem SID: 11111666 SID: 11111667 SID: 124881191 SID: 124881192 SID: 124881194 SID: 144210052 SID: 174006856 SID: 26725279 SID: 26747651 SID: 26753632 SID: 46500461 SID: 50106910 SID: 50106911 SID: 85231195 SID: 90341086

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45068



ACToR 60-82-2
BindingDB 23446
Brenda 1762 155332
ChEBI 17276
ChemicalBook CB4161608
DrugBank DB07810
eMolecules 530473
EPA CompTox Dashboard DTXSID6022393
FDA SRS S5J5OE47MK
Guide to Pharmacology 4285
Human Metabolome Database HMDB0003306
IBM Patent System 7C1B9C48678EA500C30D3BA27F5E8249
KEGG Ligand C00774
LINCS LSM-6221
LipidMaps LMPK12120525
Mcule MCULE-3672992389
Metabolights MTBLC17276
MolPort MolPort-002-497-754
Nikkaji J4.808I
NMRShiftDB 20123979
PDBe G50
PubChem 4788
PubChem: Drugs of the Future 81044353
PubChem: Thomson Pharma 14750659
Rhea 17276
Selleck Phloretin(Dihydronaringenin)
SureChEMBL SCHEMBL38131
ZINC ZINC000000047553

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