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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL514882
CHEMBL514882
Compound Name AUCUBIN
ChEMBL Synonyms Aucubin
Max Phase 0
Trade Names
Molecular Formula C15H22O9

Additional synonyms for CHEMBL514882 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@@H]23)[C ...
Download SMILES
Standard InChI InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13 ...
Download InChI
Standard InChI Key RJWJHRPNHPHBRN-FKVJWERZSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL514882

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
346.3 346.1264 -2.92 4 149.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 - -4.1 -4.1 0 24 0.29

Structural Alerts

There are 2 structural alerts for CHEMBL514882. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RJWJHRPNHPHBRN-FKVJWERZSA-N
PubChem SID: 85201030
Wikipedia Aucubin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL514882



ACToR 479-98-1
ChEBI 69796
eMolecules 520704
FDA SRS 2G52GS8UML
IBM Patent System 11F340EB725B0782DE7B18F3B282976C
KEGG Ligand C09771
LipidMaps LMPR0102070006
Mcule MCULE-9554206504
MolPort MolPort-001-742-487
Nikkaji J22.117A
PubChem 91458
PubChem: Thomson Pharma 16196590
SureChEMBL SCHEMBL381032
ZINC ZINC04098334

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