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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL568262
CHEMBL568262
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H30O4

Additional synonyms for CHEMBL568262 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CO)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(O)Cc2c(O)c1O
Standard InChI InChI=1S/C20H30O4/c1-12(11-21)14-9-13-5-6-16-19(2,3)7-4-8-20 ...
Download InChI
Standard InChI Key NBTJLUQKBYDWKJ-JADXDZRZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL568262

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
334.5 334.2144 3.24 2 80.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 - 3.81 3.81 1 24 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL568262. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBTJLUQKBYDWKJ-JADXDZRZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL568262



PubChem 44626308
PubChem: Thomson Pharma 87553410

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