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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:WQLVFSAGQJTQCK-CAKNJAFZSA-N
Wikipedia Yamogenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL400807



IBM Patent System B5D5C2370426CF2C9FF53E839472ACCB
IBM Patents WO2007102957A2 WO2001002477A1 US7825269 WO2001001951A1 WO1997023234A1 US20070041924 US20060293207 WO2005046574A2 WO2003105806A1 US20080182801 WO2008125120A2 EP2155222A2 US20050058611 EP1352643B1 US20080318875 US20030235599 US5958770 EP1370274A1 EP1011630B1 EP1196138A1 WO2008014564A1 US20050226948 US20050271692 EP2254908A1 WO2007010478A2 US20050233014 WO2001002479A1 US20050238738 WO2010077971A2 WO1991010743A1 US20080107679 EP1407760A1 US20080139507 US20090076111 US20060198800 WO2007103508A2 EP1909802A2 EP2049122A1 WO2005060977A1 US6294157 US20060002866 EP1919486A2 US7255885 US20090263504 WO2002072120A1 EP1534214A1 EP1200519A1 WO1999055303A1 EP1904020A2 EP1092422B1 WO2001001952A1 EP1011630A1 US20040192579 WO2001002028A2 EP1196139A1 US20030165533 WO2010038238A2 US6878367 US20100048496 US20100129296 US20070010462 US20090130154 US20030152597 US6338855 WO2004054532A1 US20030152588 WO2001001950A1 US6190678 US6569843 US20100048495 US20100256077 EP1011630B2 WO2007003957A2 US20070010461 US20020028186 US20050025737 WO2009048326A2 WO2001049306A1 US20060009433 WO1999013861A1 US20070010460 EP1536766A1 US20030232091 US7354956 US20050233013 EP1708720A1 EP1082909A1 US4265886 EP0162330A1 EP0162330B1 EP1900356A1 US20070219173 US20090263349 EP1648390A2 US6528043 WO2004000242A1 US20020054928 US4260603 US20050013833 WO2001001816A1
KEGG Ligand C08918
Nikkaji J6.273A
PubChem 441900
PubChem: Thomson Pharma 15702246
SureChEMBL SCHEMBL6040875

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