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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444963
CHEMBL444963
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C41H67NO15

Additional synonyms for CHEMBL444963 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@ ...
Download SMILES
Standard InChI InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14 ...
Download InChI
Standard InChI Key DMUAPQTXSSNEDD-QALJCMCCSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL444963

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
814 813.4511 2.77 12 206.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 3 2 16 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.06 7.4 4.38 4.13 0 57 0.15

Structural Alerts

There are 9 structural alerts for CHEMBL444963. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DMUAPQTXSSNEDD-QALJCMCCSA-N
PubChem SID: 144204186

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444963



ACToR 35457-80-8
ChEBI 31845
ChemicalBook CB5175530
DrugBank DB13456
DrugCentral 1861
eMolecules 30512887
EPA CompTox Dashboard DTXSID5045463
FDA SRS N34Z0Y5UH7
MolPort MolPort-006-127-234
PubChem 5282169
PubChem: Thomson Pharma 14938308
SureChEMBL SCHEMBL141581
ZINC ZINC000169368401

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