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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464651
CHEMBL464651
Compound Name
ChEMBL Synonyms (12E,20Z,18S)-8-Hydroxyvariabilin
Max Phase 0
Trade Names
Molecular Formula C25H36O5

Additional synonyms for CHEMBL464651 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](CCC\C(=C\CCC(C)(O)CCCc1cocc1)\C)\C=C\2/OC(=O)C(=C2O) ...
Download SMILES
Standard InChI InChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30 ...
Download InChI
Standard InChI Key QFBUNOKEKXMSCV-UYYPKTQPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL464651

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
416.6 416.2563 5.78 12 79.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 4.95 2.15 1 30 0.33

Structural Alerts

There are 3 structural alerts for CHEMBL464651. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QFBUNOKEKXMSCV-UYYPKTQPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464651



Guide to Pharmacology 4072
PubChem 54726845

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