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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] ...
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Standard InChI InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36- ...
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Standard InChI Key XOJVHLIYNSOZOO-SWOBOCGESA-N

Structural Alerts

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

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

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
Nikkaji J82.956K
PubChem 100528
SureChEMBL SCHEMBL381867
ZINC ZINC28820378

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