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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2332365
CHEMBL2332365
Compound Name
ChEMBL Synonyms 3,4-Dihydrocatalposide
Max Phase 0
Trade Names
Molecular Formula C22H28O12

Additional synonyms for CHEMBL2332365 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@ ...
Download SMILES
Standard InChI InChI=1S/C22H28O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20 ...
Download InChI
Standard InChI Key QDTCMYWFUPXQPA-RWORTQBESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2332365

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
484.5 484.1581 -2.14 6 187.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 6 2 12 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.06 - -1.54 -1.62 1 34 0.19

Structural Alerts

There are 9 structural alerts for CHEMBL2332365. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QDTCMYWFUPXQPA-RWORTQBESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2332365



BindingDB 50429456
eMolecules 5861388
PubChem 5705529
PubChem: Thomson Pharma 163618246
ZINC ZINC000068568505

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