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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1774397
CHEMBL1774397
Compound Name NIMBIN
ChEMBL Synonyms Nimbin
Max Phase 0
Trade Names
Molecular Formula C30H36O9

Additional synonyms for CHEMBL1774397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C[C@@H]1[C@]2(C)[C@@H]([C@@H](OC(=O)C)[C@H]3O[C@@H]4C ...
Download SMILES
Standard InChI InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5 ...
Download InChI
Standard InChI Key NHOIBRJOQAYBJT-IMGVWCFESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1774397

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
540.6 540.2359 3.92 5 118.34 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 1 9 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.03 5.03 1 39 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL1774397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NHOIBRJOQAYBJT-IMGVWCFESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1774397



ACToR 5945-86-8
BindingDB 92412
ChEBI 67304
eMolecules 31266731
EPA CompTox Dashboard DTXSID80208168
FDA SRS N4CTG7K9IU
Metabolights MTBLC67304
MolPort MolPort-003-804-330
Nikkaji J14.280H
PubChem 108058
PubChem: Thomson Pharma 16383328
SureChEMBL SCHEMBL1111339
ZINC ZINC000008382508

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