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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL412437
CHEMBL412437
Compound Name DISOGENIN
ChEMBL Synonyms Disogenin | Diosgenin
Max Phase 0
Trade Names
Molecular Formula C27H42O3

Additional synonyms for CHEMBL412437 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[ ...
Download SMILES
Standard InChI InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14 ...
Download InChI
Standard InChI Key WQLVFSAGQJTQCK-VKROHFNGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL412437

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
414.6 414.3134 5.71 0 38.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.6 6.6 0 30 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL412437. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQLVFSAGQJTQCK-VKROHFNGSA-N
Wikipedia Diosgenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL412437



Brenda 32745 5402 147959
ChEBI 4629
eMolecules 507052 29541662
EPA CompTox Dashboard DTXSID00895074
FDA SRS K49P2K8WLX
IBM Patent System F5C498F96685F12828D0416FDCAB74EF
KEGG Ligand C08898
LipidMaps LMST01080037
Mcule MCULE-6739922044
Metabolights MTBLC4629
MolPort MolPort-003-932-544
Nikkaji J6.272C
PubChem 99474
PubChem: Thomson Pharma 16003390 14782149
Rhea 4629
Selleck Diosgenin
SureChEMBL SCHEMBL83359
ZINC ZINC000006857614

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