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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117
CHEMBL117
Compound Name CHRYSIN
ChEMBL Synonyms NSC-407436
Max Phase 0
Trade Names
Molecular Formula C15H10O4

Additional synonyms for CHEMBL117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3
Standard InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10 ...
Download InChI
Standard InChI Key RTIXKCRFFJGDFG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL117

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
254.2 254.0579 2.65 1 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.5 - 3.13 1.92 2 19 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL117. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RTIXKCRFFJGDFG-UHFFFAOYSA-N
PubChem SID: 11112354 SID: 124882275 SID: 124882277 SID: 124882278 SID: 124882279 SID: 144212652 SID: 174006352 SID: 26748373 SID: 26748375 SID: 26753723 SID: 26753724 SID: 46501295 SID: 477194 SID: 49674567
Wikipedia Chrysin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117



ACToR 480-40-0
BindingDB 7461
Brenda 136571 14167 3522 1727 155312
ChEBI 75095
eMolecules 493608
EPA CompTox Dashboard DTXSID1022396
FDA SRS 3CN01F5ZJ5
Guide to Pharmacology 8789
Human Metabolome Database HMDB0036619
IBM Patent System A222EE571032CC396A1813DE65F1DE2B
KEGG Ligand C10028
LINCS LSM-6566
LipidMaps LMPK12110189
Mcule MCULE-7719714939
Metabolights MTBLC75095
MolPort MolPort-001-742-013
Nikkaji J1.544J
PDBe 57D
PubChem 5281607
PubChem: Drugs of the Future 56310592
PubChem: Thomson Pharma 15441005
Selleck Chrysin
SureChEMBL SCHEMBL44474
ZINC ZINC000003872070

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