ERITORAN

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Synonyms
Status
Molecule Category Free-form
UNII 551541VI0Y
EPA CompTox DTXSID60873217

Structure

InChI Key BPSMYQFMCXXNPC-MFCPCZTFSA-N
Smiles CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChI
InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C66H126N2O19P2
Molecular Weight 1313.68

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Toll-like and Il-1 receptors
- 1.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5 - - -

Cross References

Resources Reference
ChEBI 68609
ChEMBL CHEMBL501259
DrugBank DB04933
FDA SRS 551541VI0Y
Guide to Pharmacology 4919
PDB E55
PubChem 6912404
SureChEMBL SCHEMBL10042156
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