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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

Structural Alerts

There are no structural alerts for CHEMBL479488

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

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
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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