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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL71702
CHEMBL71702
Compound Name THUNBERGINOL D
ChEMBL Synonyms thunberginol D
Max Phase 0
Trade Names
Molecular Formula C15H12O6

Additional synonyms for CHEMBL71702 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)c2C(=O)OC(Cc2c1)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15 ...
Download InChI
Standard InChI Key NNFSGOSBNORREV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL71702

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
288.3 288.0634 1.96 1 107.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.05 - 1.33 1.23 2 21 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL71702. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NNFSGOSBNORREV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL71702



ACToR 147517-07-5
Nikkaji J514.558I
PubChem 188928
PubChem: Thomson Pharma 15492421

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