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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44
CHEMBL44
Compound Name GENISTEIN
ChEMBL Synonyms NSC-36586
Max Phase 0
Trade Names
Molecular Formula C15H10O5

Additional synonyms for CHEMBL44 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
Standard InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12( ...
Download InChI
Standard InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL44

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
270.2 270.0528 2.58 1 90.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.51 - 3.11 1.93 3 20 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL44. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZBJGXHYKVUXJN-UHFFFAOYSA-N
PubChem SID: 104171167 SID: 11111233 SID: 11111234 SID: 11113921 SID: 124880228 SID: 124880229 SID: 144203712 SID: 144208626 SID: 144210902 SID: 162108258 SID: 170466848 SID: 17389520 SID: 26665855 SID: 26747156 SID: 26752075 SID: 26752076 SID: 50104732 SID: 50104733 SID: 50114251 SID: 50114252 SID: 85231066 SID: 90340706 SID: 93197
Wikipedia Genistein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44



ACToR 446-72-0
Atlas genistein genestein
BindingDB 19459
Brenda 56864 164054 27105 43512 377
ChEBI 28088
ChemicalBook CB6163787
DrugBank DB01645
eMolecules 532754
EPA CompTox Dashboard DTXSID5022308
FDA SRS DH2M523P0H
Guide to Pharmacology 2826
Human Metabolome Database HMDB0003217
IBM Patent System C9D6EFC5A0C0592A7421E6CBF82DC4D3
KEGG Ligand C06563
LINCS LSM-5549
LipidMaps LMPK12050218
Mcule MCULE-4857649752
Metabolights MTBLC28088
MolPort MolPort-000-003-911
Nikkaji J39.883G
PDBe GEN
PharmGKB PA165109660
PubChem 5280961
PubChem: Drugs of the Future 49684188
PubChem: Thomson Pharma 15197341
Selleck Genistein
SureChEMBL SCHEMBL19166
ZINC ZINC000018825330

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