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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL555017
CHEMBL555017
Compound Name GAMBOGIC ACID
ChEMBL Synonyms R-Gambogic Acid | (-)-Gambogic Acid | Gambogic Acid
Max Phase 0
Trade Names
Molecular Formula C38H44O8

Additional synonyms for CHEMBL555017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC[C@@]1(C)Oc2c(CC=C(C)C)c3O[C@@]45[C@H]6C[C@@H](C=C4C( ...
Download SMILES
Standard InChI InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30( ...
Download InChI
Standard InChI Key GEZHEQNLKAOMCA-RRZNCOCZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL555017

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
628.8 628.3036 7.24 8 119.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 8 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.58 - 6.49 3.04 1 46 0.23

Structural Alerts

There are 8 structural alerts for CHEMBL555017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GEZHEQNLKAOMCA-RRZNCOCZSA-N
Wikipedia Gambogic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL555017



BindingDB 50366237
ChEBI 67521
eMolecules 26754480
FDA SRS 8N585K83U2
Metabolights MTBLC67521
MolPort MolPort-023-220-741
Nikkaji J146.463I
PubChem 9852185
PubChem: Thomson Pharma 14814284
Selleck gambogic-acid
SureChEMBL SCHEMBL16160279
ZINC ZINC000003933041

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