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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL400807
CHEMBL400807
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H42O3

Additional synonyms for CHEMBL400807 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[C ...
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Standard InChI InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14 ...
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Standard InChI Key WQLVFSAGQJTQCK-CAKNJAFZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL400807

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 4.63 0 38.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.6 6.6 0 30 0.59

Structural Alerts

There are 1 structural alerts for CHEMBL400807. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQLVFSAGQJTQCK-CAKNJAFZSA-N
Wikipedia Yamogenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL400807



ChEBI 10086
IBM Patent System B5D5C2370426CF2C9FF53E839472ACCB
KEGG Ligand C08918
LipidMaps LMST01080045
Nikkaji J6.273A
PubChem 441900
PubChem: Thomson Pharma 15702246
SureChEMBL SCHEMBL6040875
ZINC ZINC000008234229

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