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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487046
CHEMBL487046
Compound Name
ChEMBL Synonyms NSC-119910
Max Phase 0
Trade Names
Molecular Formula C20H18O7

Additional synonyms for CHEMBL487046 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCCCC1C2=C3C=CC(=O)C(=C3Oc4c(O)c(O)ccc24)O
Standard InChI InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)1 ...
Download InChI
Standard InChI Key CAVIJGGXNIURPI-UHFFFAOYSA-N

Structural Alerts

There are 8 structural alerts for CHEMBL487046. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL487046

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
370.4 370.1053 2.51 2 124.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.01 - 3.95 1.56 1 27 0.59

Compound Cross References

ChemSpider ChemSpider:CAVIJGGXNIURPI-UHFFFAOYSA-N
PubChem SID: 26514299 SID: 414515

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487046



BindingDB 50246208
IBM Patent System 661C39675A04AE7AF15611AB99C06151
Nikkaji J2.771.768C
PubChem 274122
PubChem: Thomson Pharma 56380837
SureChEMBL SCHEMBL2778459 SCHEMBL16556406

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