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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460972
CHEMBL460972
Compound Name THEOGRANDIN I
ChEMBL Synonyms Theograndin I
Max Phase 0
Trade Names
Molecular Formula C21H18O15S

Additional synonyms for CHEMBL460972 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@H](Oc2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)cc4)O[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-1 ...
Download InChI
Standard InChI Key RUJCBFMBNQPWBK-DLSLMLROSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460972

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
542.4 542.0366 -0.33 6 250.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 7 3 15 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-3.61 - -.21 -6.06 3 37 0.2

Structural Alerts

There are 11 structural alerts for CHEMBL460972. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RUJCBFMBNQPWBK-DLSLMLROSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460972



Nikkaji J1.987.769H
PubChem 11156985
PubChem: Thomson Pharma 16235799
ZINC ZINC000044387141

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