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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245750
CHEMBL245750
Compound Name YUNNANXANE
ChEMBL Synonyms Yunnanxane
Max Phase 0
Trade Names
Molecular Formula C31H46O9

Additional synonyms for CHEMBL245750 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)C(C)C(=O)O[C@H]1CC(=C2[C@H](C[C@]3(C)CC[C@H](OC(=O)C)C( ...
Download SMILES
Standard InChI InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39 ...
Download InChI
Standard InChI Key FMPIEMVVEJGMCY-IRWPHOLZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245750

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
562.7 562.3142 3.59 10 125.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.89 3.89 0 40 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL245750. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMPIEMVVEJGMCY-IRWPHOLZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245750



Nikkaji J615.038A
PubChem 11226788
PubChem: Thomson Pharma 16310084

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