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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1159645
CHEMBL1159645
Compound Name NEOHESPERIDIN DIHYDROCHALCONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H36O15

Additional synonyms for CHEMBL1159645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[ ...
Download SMILES
Standard InChI InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24 ...
Download InChI
Standard InChI Key ITVGXXMINPYUHD-CUVHLRMHSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1159645

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
612.6 612.2054 -1.34 10 245.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 9 3 15 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.85 - .2 -.29 2 43 0.14

Structural Alerts

There are 3 structural alerts for CHEMBL1159645. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ITVGXXMINPYUHD-CUVHLRMHSA-N
PubChem SID: 144207501 SID: 17388867

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1159645



ACToR 20702-77-6
Brenda 196656
ChEBI 83535
ChemicalBook CB3218194
eMolecules 3717985
EPA CompTox Dashboard DTXSID3025706
FDA SRS 3X476D83QV
Metabolights MTBLC83535
MolPort MolPort-006-123-334
Nikkaji J2.757J
NMRShiftDB 20208023
PubChem 30231
PubChem: Thomson Pharma 14912035 14813986
Selleck Neohesperidin-dihydrochalcone(Nhdc)
SureChEMBL SCHEMBL909958
ZINC ZINC000004175639

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