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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458402
CHEMBL458402
Compound Name SQUALENE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H50

Additional synonyms for CHEMBL458402 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C
Standard InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10- ...
Download InChI
Standard InChI Key YYGNTYWPHWGJRM-AAJYLUCBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL458402

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
410.7 410.3913 11.33 15 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 12.19 12.19 0 30 0.19

Structural Alerts

There are 3 structural alerts for CHEMBL458402. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YYGNTYWPHWGJRM-AAJYLUCBSA-N
PubChem SID: 144206342 SID: 144206790 SID: 50125918
Wikipedia Squalene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458402



ACToR 21245-10-3 7683-64-9 11051-27-7 111-02-4
Brenda 496
ChEBI 15440
DrugBank DB11460
eMolecules 508553
EPA CompTox Dashboard DTXSID0026044
FDA SRS 7QWM220FJH
Guide to Pharmacology 3054
KEGG Ligand C00751
LipidMaps LMPR0106010002
Metabolights MTBLC15440
MolPort MolPort-001-785-792
Nikkaji J8.960E J5.103I
NMRShiftDB 10016443
PDBe SQL
PubChem 638072
PubChem: Thomson Pharma 14928845
Recon sql
Rhea 15440
SureChEMBL SCHEMBL15403
ZINC ZINC000006845904

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