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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL593013
CHEMBL593013
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H30O4

Additional synonyms for CHEMBL593013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(C)c2C(=O)C(Cc2cc1OCc3cccc(c3)c4ccc(cc4)C(=O)O)C5CCCC5
Standard InChI InChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8 ...
Download InChI
Standard InChI Key KMKBEESNZAPKMP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL593013

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
454.6 454.2144 7.29 6 63.6 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.17 - 5.43 2.54 3 34 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL593013. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMKBEESNZAPKMP-UHFFFAOYSA-N
Wikipedia Biphenylindanone_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL593013



BindingDB 50335255
eMolecules 36500191
EPA CompTox Dashboard DTXSID90432098
Guide to Pharmacology 3954
IBM Patent System 46C78DE7727B4EB2A08118E438F5944A
MolPort MolPort-021-783-242
PubChem 9868580
PubChem: Drugs of the Future 99431595
PubChem: Thomson Pharma 14833499
SureChEMBL SCHEMBL2456715

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