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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL399910
CHEMBL399910
Compound Name PINOCEMBRIN
ChEMBL Synonyms (2S)-Pinocembrin | NSC-43318
Max Phase 0
Trade Names
Molecular Formula C15H12O4

Additional synonyms for CHEMBL399910 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3
Standard InChI InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10 ...
Download InChI
Standard InChI Key URFCJEUYXNAHFI-ZDUSSCGKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL399910

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
256.3 256.0736 2.62 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
7.5 - 3.23 2.82 2 19 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL399910. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:URFCJEUYXNAHFI-ZDUSSCGKSA-N
PubChem SID: 46501212
Wikipedia Pinocembrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL399910



ACToR 480-39-7 50735-55-2
BindingDB 26667
Brenda 136038 13785
ChEBI 28157
eMolecules 1935959
EPA CompTox Dashboard DTXSID3075412
FDA SRS 8T7C8CH791
Human Metabolome Database HMDB0141337
IBM Patent System 2B1CB55C7CB82A49182ABD5FB1A62875
KEGG Ligand C09827
LINCS LSM-4126
LipidMaps LMPK12140214
Metabolights MTBLC28157
MolPort MolPort-002-509-256
Nikkaji J12.347A
PubChem 68071
PubChem: Thomson Pharma 26522344
SureChEMBL SCHEMBL10026578
ZINC ZINC000000073693

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