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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1390
CHEMBL1390
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H32O3

Additional synonyms for CHEMBL1390 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)C)[C@@] ...
Download SMILES
Standard InChI InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20) ...
Download InChI
Standard InChI Key FRQMUZJSZHZSGN-HBNHAYAOSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1390

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
344.5 344.2351 4.08 1 54.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 - 3.58 3.58 0 25 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL1390. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FRQMUZJSZHZSGN-HBNHAYAOSA-N
PubChem SID: 144206952 SID: 170466063 SID: 56422093 SID: 855830

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1390



ACToR 520-85-4
Brenda 49193
ChEBI 6715
ChemicalBook CB3419654
eMolecules 511314
EPA CompTox Dashboard DTXSID0036508
FDA SRS HSU1C9YRES
Guide to Pharmacology 2879
Human Metabolome Database HMDB0001939
IBM Patent System 5B97A6E56C6DB542C8CD4F0DBC35B4BE
KEGG Ligand C07119
LINCS LSM-6029
LipidMaps LMST02030176
MolPort MolPort-005-934-866
NIH Clinical Collection SAM001246906
Nikkaji J6.606K
PharmGKB PA450344
PubChem 10631
PubChem: Thomson Pharma 14875913 14851694
SureChEMBL SCHEMBL37494
ZINC ZINC000005763835

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