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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388452
CHEMBL388452
Compound Name ARCTIIN
ChEMBL Synonyms Arctiin
Max Phase 0
Trade Names
Molecular Formula C27H34O11

Additional synonyms for CHEMBL388452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36- ...
Download InChI
Standard InChI Key XOJVHLIYNSOZOO-SWOBOCGESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388452

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
534.6 534.2101 1.81 10 153.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 2 11 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.83 - -.56 -.56 2 38 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL388452. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XOJVHLIYNSOZOO-SWOBOCGESA-N
Wikipedia Arctiin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388452



ChEBI 80793
eMolecules 10359146
FDA SRS TM5RQ949K7
IBM Patent System F697602C1F28524615C666A499AA0E73
KEGG Ligand C16915
Mcule MCULE-8208548184
MolPort MolPort-001-740-689
Nikkaji J82.956K
PubChem 100528
SureChEMBL SCHEMBL381867
ZINC ZINC000028820378

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