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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280487
CHEMBL280487
Compound Name OKADAIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C44H68O13

Additional synonyms for CHEMBL280487 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@ ...
Download SMILES
Standard InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54 ...
Download InChI
Standard InChI Key QNDVLZJODHBUFM-WFXQOWMNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280487

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
805 804.466 3.88 10 182.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 5 2 13 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.88 - 4.51 .97 0 57 0.2

Structural Alerts

There are 2 structural alerts for CHEMBL280487. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNDVLZJODHBUFM-WFXQOWMNSA-N
Wikipedia Okadaic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280487



BindingDB 50110676
ChEBI 44658
DrugBank DB02169
eMolecules 29541199 26750375
FDA SRS 1W21G5Q4N2
Guide to Pharmacology 5349
LINCS LSM-44932
Metabolights MTBLC44658
MolPort MolPort-003-938-902
Nikkaji J328.374G
PDBe OKA
PubChem 446512
PubChem: Thomson Pharma 16018839 14840618
SureChEMBL SCHEMBL131485
ZINC ZINC000085601542

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