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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1535342
CHEMBL1535342
Compound Name APIIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H28O14

Additional synonyms for CHEMBL1535342 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O ...
Download SMILES
Standard InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35 ...
Download InChI
Standard InChI Key NTDLXWMIWOECHG-YRCFQSNFSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1535342

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
564.5 564.1479 -1.49 7 228.97 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 8 3 14 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.11 - -.42 -1.73 3 40 0.16

Structural Alerts

There are 4 structural alerts for CHEMBL1535342. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTDLXWMIWOECHG-YRCFQSNFSA-N
PubChem SID: 17505071

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1535342



BindingDB 153268
Brenda 100100 92092 29748 158752
ChEBI 15932
FDA SRS 6QU3EZE37U
IBM Patent System 324352BDE51EF122217BB35E14D42B61
KEGG Ligand C04858
LINCS LSM-18987
Metabolights MTBLC15932
MolPort MolPort-003-665-827
Nikkaji J41.409C
PubChem 5280746
SureChEMBL SCHEMBL316910
ZINC ZINC000003983878

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