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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1979448
CHEMBL1979448
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C40H56O2

Additional synonyms for CHEMBL1979448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C)\C=C\ ...
Download SMILES
Standard InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41 ...
Download InChI
Standard InChI Key KBPHJBAIARWVSC-DKLMTRRASA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1979448

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
568.9 568.428 10.4 10 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 2 2 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 11.52 11.52 0 42 0.2

Structural Alerts

There are 8 structural alerts for CHEMBL1979448. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBPHJBAIARWVSC-DKLMTRRASA-N
PubChem SID: 548587

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1979448



eMolecules 18594343
PharmGKB PA164748318
PubChem 5368396
PubChem: Thomson Pharma 16212066
SureChEMBL SCHEMBL822798

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