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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL504873
CHEMBL504873
Compound Name ISOACTEOSIDE
ChEMBL Synonyms Isoverbascoside | Isoacetoside | Isoacteoside
Max Phase 0
Trade Names
Molecular Formula C29H36O15

Additional synonyms for CHEMBL504873 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O)c( ...
Download SMILES
Standard InChI InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23 ...
Download InChI
Standard InChI Key FNMHEHXNBNCPCI-QEOJJFGVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL504873

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
624.6 624.2054 -1.02 10 245.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 9 3 15 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.32 - .15 .14 2 44 0.09

Structural Alerts

There are 10 structural alerts for CHEMBL504873. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FNMHEHXNBNCPCI-QEOJJFGVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL504873



BindingDB 50386896
FDA SRS 588LJK42AP
MolPort MolPort-020-005-866
Nikkaji J389.934I J2.924.642D
PubChem 6476333
PubChem: Thomson Pharma 14988947
ZINC ZINC000049898792

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