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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL400247
CHEMBL400247
Compound Name STIGMASTEROL
ChEMBL Synonyms stigmasterol
Max Phase 0
Trade Names
Molecular Formula C29H48O

Additional synonyms for CHEMBL400247 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC ...
Download SMILES
Standard InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-1 ...
Download InChI
Standard InChI Key HCXVJBMSMIARIN-PHZDYDNGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL400247

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
412.7 412.3705 7.64 5 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
- - 10.07 10.07 0 30 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL400247. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCXVJBMSMIARIN-PHZDYDNGSA-N
PubChem SID: 26754398
Wikipedia Stigmasterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL400247



BindingDB 50376364
Brenda 2584 69551
ChEBI 28824
eMolecules 512178
FDA SRS 99WUK5D0Y8
Human Metabolome Database HMDB00937
KEGG Ligand C05442
LipidMaps LMST01040123
Metabolights MTBLC28824
MolPort MolPort-004-956-055
Nikkaji J4.635C J348.308H
PubChem 5280794
PubChem: Drugs of the Future 56310573
PubChem: Thomson Pharma 16576215 16015575
Selleck Stigmasterol(Stigmasterin)
SureChEMBL SCHEMBL23999
ZINC ZINC000004096712

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