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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3220708
CHEMBL3220708
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C37H67NO12

Additional synonyms for CHEMBL3220708 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-3 ...
Download InChI
Standard InChI Key IDRYSCOQVVUBIJ-PPGFLMPOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3220708

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
717.9 717.4663 2.61 7 173.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 4 2 13 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.49 8.16 3.48 2.73 0 50 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL3220708. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IDRYSCOQVVUBIJ-PPGFLMPOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3220708



ACToR 527-75-3
BindingDB 85998
Brenda 41758
ChEBI 28196
FDA SRS AN686JJ1YI
IBM Patent System CF4A851B4CCC4BCBE33929BDCC01A1B7
KEGG Ligand C06653
LipidMaps LMPK04000012
Metabolights MTBLC28196
Nikkaji J69H
PDBe ERB
PubChem 9918244
PubChem: Thomson Pharma 15262670 14888724
SureChEMBL SCHEMBL193989
ZINC ZINC000087493164

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