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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103763
CHEMBL2103763
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22O9

Additional synonyms for CHEMBL2103763 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H]2c3cccc(O)c3C( ...
Download SMILES
Standard InChI InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7- ...
Download InChI
Standard InChI Key AFHJQYHRLPMKHU-OSYMLPPYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2103763

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
418.4 418.1264 -0.89 3 167.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 7 1 9 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.12 - .94 .3 2 30 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL2103763. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFHJQYHRLPMKHU-OSYMLPPYSA-N
PubChem SID: 144205048 SID: 144206767

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103763



ACToR 1415-73-2 8015-61-0
Brenda 156812 28098
ChEBI 2991
eMolecules 36516836 36772203
EPA CompTox Dashboard DTXSID0045967
FDA SRS 648RW354S9
KEGG Ligand C10305
Metabolights MTBLC2991
MolPort MolPort-019-991-813
Nikkaji J34.737J
PubChem 12305761
Selleck Aloin(Barbaloin)
SureChEMBL SCHEMBL14837254
ZINC ZINC000100018557

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