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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235867
CHEMBL1235867
Compound Name SECOLOGANIN
ChEMBL Synonyms Secologanin
Max Phase 0
Trade Names
Molecular Formula C17H24O10

Additional synonyms for CHEMBL1235867 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2 ...
Download SMILES
Standard InChI InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)2 ...
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Standard InChI Key CSKKDSFETGLMSB-NRZPKYKESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1235867

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
388.4 388.1369 -1.78 7 151.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.81 - -1.8 -1.8 0 27 0.22

Structural Alerts

There are 12 structural alerts for CHEMBL1235867. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CSKKDSFETGLMSB-NRZPKYKESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235867



Brenda 1181
ChEBI 18002
eMolecules 36095331 29909211
IBM Patent System 8FD00C67305A71567949738F4E0CAF52
KEGG Ligand C01852
LipidMaps LMPR0102070002
Mcule MCULE-7827998396
Metabolights MTBLC18002
MolPort MolPort-003-935-406
Nikkaji J15.538A
PDBe SCG
PubChem 161276
PubChem: Thomson Pharma 16837673
Rhea 18002
SureChEMBL SCHEMBL431171
ZINC ZINC000004095728

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