ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250450
CHEMBL250450
Compound Name ISOQUERCETIN
ChEMBL Synonyms NSC-407304
Max Phase 0
Trade Names
Molecular Formula C21H20O12

Additional synonyms for CHEMBL250450 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@ ...
Download SMILES
Standard InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20 ...
Download InChI
Standard InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL250450

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
464.4 464.0955 -0.54 4 210.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 8 2 12 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.17 - -.11 -1.65 3 33 0.23

Structural Alerts

There are 7 structural alerts for CHEMBL250450. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OVSQVDMCBVZWGM-QSOFNFLRSA-N
PubChem SID: 26719900 SID: 49681636

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250450



BindingDB 153265
Brenda 49388 66580 17635 49389 66051 56778 56650 5785 4048 15801 4984 60676
ChEBI 68352
ChemicalBook CB9419348 CB6419347
DrugBank DB12665
eMolecules 485752
FDA SRS 6HN2PC637T
Human Metabolome Database HMDB0037362
IBM Patent System 0F8DCF26E95995EFEDEEBB4611F60AE3
KEGG Ligand C05623
LINCS LSM-5818
Mcule MCULE-2852848721
Metabolights MTBLC68352
MolPort MolPort-001-740-247
NIH Clinical Collection SAM001246767
Nikkaji J263.910F
PubChem 5280804
PubChem: Drugs of the Future 12015418
PubChem: Thomson Pharma 14858306 14809282
SureChEMBL SCHEMBL181306
ZINC ZINC000004096845

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