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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL490510
CHEMBL490510
Compound Name MAREIN
ChEMBL Synonyms Marein
Max Phase 0
Trade Names
Molecular Formula C21H22O11

Additional synonyms for CHEMBL490510 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2O)[C@H ...
Download SMILES
Standard InChI InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14 ...
Download InChI
Standard InChI Key XGEYXJDOVMEJNG-HTFDPZBKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL490510

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
450.4 450.1162 -0.42 6 197.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 8 2 11 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.92 - -.27 -.88 2 32 0.16

Structural Alerts

There are 11 structural alerts for CHEMBL490510. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XGEYXJDOVMEJNG-HTFDPZBKSA-N
PubChem SID: 26756972

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL490510



ACToR 535-96-6
BindingDB 50250286
MolPort MolPort-006-111-677
Nikkaji J3.585.377D J107.415F
PubChem 6441269
PubChem: Thomson Pharma 15256549
SureChEMBL SCHEMBL620953
ZINC ZINC000013827660

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