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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL479488
CHEMBL479488
Compound Name SCHISANDRIN B
ChEMBL Synonyms Schisandrin B
Max Phase 0
Trade Names
Molecular Formula C23H28O6

Additional synonyms for CHEMBL479488 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC
Standard InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14 ...
Download InChI
Standard InChI Key RTZKSTLPRTWFEV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL479488

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
400.5 400.1886 5.07 4 55.38 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.34 5.34 2 29 0.71

Structural Alerts

There are no structural alerts for CHEMBL479488

Compound Cross References

ChemSpider ChemSpider:RTZKSTLPRTWFEV-UHFFFAOYSA-N
PubChem SID: 26757042
Wikipedia Schisandrin_B

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL479488



ACToR 61281-37-6 69176-52-9 64121-95-5
BindingDB 50341711
eMolecules 1936133
IBM Patent System B9916AC31FACC919A35DE0F0A6B11D1C
Mcule MCULE-2402982355
MolPort MolPort-006-668-443
Nikkaji J431.365H
PubChem 108130
PubChem: Thomson Pharma 87328370
SureChEMBL SCHEMBL3380716

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