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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178371
CHEMBL178371
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22O3

Additional synonyms for CHEMBL178371 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC[C@@]2(CO)CO[C@H]([C@@H]1C2)c3ccc(O)c(C)c3
Standard InChI InChI=1S/C17H22O3/c1-11-5-6-17(9-18)8-14(11)16(20-10-17)13-3 ...
Download InChI
Standard InChI Key KMPUNUJGLAPLBV-HYVNUMGLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL178371

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
274.4 274.1569 3.11 2 49.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.2 - 2.64 2.63 1 20 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL178371. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMPUNUJGLAPLBV-HYVNUMGLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178371



PubChem 44389593
ZINC ZINC000028132349

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