ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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
BindinDB 50218197
ChEBI 27693
eMolecules 32272598 29481116 512180 29541133
FDA SRS S347WMO6M4
Human Metabolome Database HMDB00852
IBM Patent System 3F9ECECE5CF50A6324D176743DCC0560
IBM Patents US20030113284 EP2078001B1 EP1812121A1 US20020103139 US20030194456 US20090252796 US20100081642 US20010028899 US6171836 US20090214607 US20080070864 US7632852 EP0911385A1 EP1679058A1 US20100022597 WO2007089864A2 US20040191341 US6245350 EP1453386B9 EP1378178B1 US7258851 US20050084599 WO2006130986A1 WO2003079998A2 US5869708 US5847008 US20070212712 EP1957168A2 US7776353 EP1392287B1 WO2004080920A1 US20080035174 US20040005306 EP1814505B1 WO2006045760A1 EP1549329A1 EP1974807B1 US20050123479 EP1200063B1 WO2008110465A1 EP2250157A1 US20030100563 EP1084215A1 WO2001082715A2 US5505934 US7708989 US20050152944 EP1828177A2 US20030232444 EP2263643A2 WO2008073311A2 US7709033 US5026706 US20060142587 US20070287691 US20090281116 US7632553 US20080171761 US5624894 EP1417629B1 EP1858535A2 EP0808625A1 WO2009046371A1 US20060121131 US20030138518 EP2170883A1 WO2009073118A1 WO2008080162A2 EP1102593B1 US20050124633 US20060280818 US20070124218 US20090130239 EP2011766B1 US20070124219 US20070184137 EP2178884A1 US20070269859 US20070244081 US4235871 US20050075397 EP1009430B1 WO2009052600A2 WO2010085851A1 US20040237144 WO2003092394A1 EP2249850A2 WO2010097810A2 US20100152191 US20050075378 US7790905 US20040076698 US5916579 WO1998006714A1 US20090054837 US20030096866 WO2010010470A2 US20090263422 EP1940393A2 US6852738
KEGG Ligand C01753
MolPort MolPort-001-742-476
Nikkaji J4.633G
PubChem 222284
PubChem: Drugs of the Future 56310589
PubChem: Thomson Pharma 14929078 14757901
Selleck ??-Sitosterol
SureChEMBL SCHEMBL16105
ZINC ZINC04095717

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