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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250086
CHEMBL250086
Compound Name
ChEMBL Synonyms 4-coumaroyl-CoA
Max Phase 0
Trade Names
Molecular Formula C30H42N7O18P3S

Additional synonyms for CHEMBL250086 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O ...
Download SMILES
Standard InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32 ...
Download InChI
Standard InChI Key DMZOKBALNZWDKI-MATMFAIHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL250086

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
913.7 913.152 0.08 21 383.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
20 10 3 25 11 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.16 3.82 -3.27 -9.63 3 59 0.04

Structural Alerts

There are 20 structural alerts for CHEMBL250086. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DMZOKBALNZWDKI-MATMFAIHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250086



ChEBI 85531
Metabolights MTBLC85531
Nikkaji J796.717I J1.314.804J
PDBe WCA
PubChem 6440013
SureChEMBL SCHEMBL320157
ZINC ZINC000096014971

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