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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL197308
CHEMBL197308
Compound Name FERRUGINOL
ChEMBL Synonyms Ferruginol
Max Phase 0
Trade Names
Molecular Formula C20H30O

Additional synonyms for CHEMBL197308 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O
Standard InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18 ...
Download InChI
Standard InChI Key QXNWVJOHUAQHLM-AZUAARDMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL197308

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
286.5 286.2297 6 1 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.89 - 7.37 7.37 1 21 0.67

Structural Alerts

There are no structural alerts for CHEMBL197308

Compound Cross References

ChemSpider ChemSpider:QXNWVJOHUAQHLM-AZUAARDMSA-N
Wikipedia Ferruginol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL197308



ACToR 514-62-5
Brenda 193488
ChEBI 78274
eMolecules 10142299
EPA CompTox Dashboard DTXSID20331722
IBM Patent System 0DF6EB06FCC75881F47DD9CDA54277D6
KEGG Ligand C09092
Metabolights MTBLC78274
Nikkaji J17.558G
PubChem 442027
PubChem: Thomson Pharma 14799925 16315277
SureChEMBL SCHEMBL155580
ZINC ZINC000004097893

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