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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449317
CHEMBL449317
Compound Name HESPERIDIN
ChEMBL Synonyms NSC-31048 | Hesperidin
Max Phase 3
Trade Names
Molecular Formula C28H34O15

Additional synonyms for CHEMBL449317 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O ...
Download SMILES
Standard InChI InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19- ...
Download InChI
Standard InChI Key QUQPHWDTPGMPEX-QJBIFVCTSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL449317

Molecule Features

CHEMBL449317 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov HESPERIDIN
The Cochrane Collaboration HESPERIDIN

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
610.6 610.1898 -0.43 7 234.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 8 3 15 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.15 - -1.21 -1.65 2 43 0.2

Structural Alerts

There are 4 structural alerts for CHEMBL449317. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QUQPHWDTPGMPEX-QJBIFVCTSA-N
PubChem SID: 144203999 SID: 50086731
Wikipedia Hesperidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449317



ACToR 106904-63-6
BindingDB 61776
Brenda 89282 2513
ChEBI 28775
DrugBank DB04703
eMolecules 711497 30069634
EPA CompTox Dashboard DTXSID9044328
FDA SRS E750O06Y6O
IBM Patent System 02D35C1FC6A7807E388D9BF7FD502BCF
KEGG Ligand C09755
LINCS LSM-2858
Mcule MCULE-4801748188
MolPort MolPort-001-794-015
Nikkaji J4.480F
PubChem 10621
PubChem: Thomson Pharma 14765138 16371849
Rhea 28775
Selleck Hesperidin
SureChEMBL SCHEMBL94586
ZINC ZINC000008143568

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