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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221542
CHEMBL221542
Compound Name BETA-SITOSTEROL
ChEMBL Synonyms b-Sitosterol | beta-Sitosterol
Max Phase 0
Trade Names
Molecular Formula C29H50O

Additional synonyms for CHEMBL221542 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-1 ...
Download InChI
Standard InChI Key KZJWDPNRJALLNS-VJSFXXLFSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL221542. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL221542

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
414.7 414.3862 8.08 6 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.48 10.48 0 30 0.44

Compound Cross References

ChemSpider ChemSpider:KZJWDPNRJALLNS-VJSFXXLFSA-N
PubChem SID: 144205067 SID: 73808
Wikipedia Beta-Sitosterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221542



ACToR 83-46-5 68555-08-8
BindingDB 50218197
ChEBI 27693
eMolecules 32272598 29481116 29541133 512180
EPA CompTox Dashboard DTXSID5022481
FDA SRS S347WMO6M4
Human Metabolome Database HMDB00852
IBM Patent System 3F9ECECE5CF50A6324D176743DCC0560
KEGG Ligand C01753
Mcule MCULE-2409753351
MolPort MolPort-001-742-476
Nikkaji J4.633G
PubChem 222284
PubChem: Drugs of the Future 56310589
PubChem: Thomson Pharma 14757901 14929078
Selleck ??-Sitosterol
SureChEMBL SCHEMBL16105
ZINC ZINC04095717

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