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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL131921
CHEMBL131921
Compound Name BIOCHANIN
ChEMBL Synonyms NSC-123538
Max Phase 0
Trade Names
Molecular Formula C16H12O5

Additional synonyms for CHEMBL131921 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
Standard InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6 ...
Download InChI
Standard InChI Key WUADCCWRTIWANL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL131921

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
284.3 284.0685 2.37 2 75.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.5 - 3.34 2.11 2 21 0.89

Structural Alerts

There are 3 structural alerts for CHEMBL131921. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WUADCCWRTIWANL-UHFFFAOYSA-N
PubChem SID: 11113288 SID: 124883150 SID: 124883151 SID: 144209295 SID: 144213218 SID: 174007208 SID: 26746976 SID: 26751494 SID: 416963 SID: 50100559 SID: 50104034 SID: 50123128 SID: 56422868 SID: 855738
Wikipedia Biochanin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL131921



ACToR 491-80-5
BindingDB 9461
Brenda 1435 105595
ChEBI 17574
eMolecules 481798
EPA CompTox Dashboard DTXSID1022394
FDA SRS U13J6U390T
Guide to Pharmacology 2829
Human Metabolome Database HMDB0002338
IBM Patent System 72867AC5BF0F9A5DC247C1C33EE262C8
KEGG Ligand C00814
LipidMaps LMPK12050229
Mcule MCULE-6764919720
Metabolights MTBLC17574
MolPort MolPort-000-424-557
Nikkaji J11.761G
PDBe QSO
PubChem 5280373
PubChem: Drugs of the Future 49684192
PubChem: Thomson Pharma 14799798
Rhea 17574
Selleck Biochanin-A(4-Methylgenistein)
SureChEMBL SCHEMBL61258
ZINC ZINC000018847037

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