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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL311158
CHEMBL311158
Compound Name DIHYDROCAPSAICIN
ChEMBL Synonyms Dihydrocapsaicin
Max Phase 0
Trade Names
Molecular Formula C18H29NO3

Additional synonyms for CHEMBL311158 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
Standard InChI InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11- ...
Download InChI
Standard InChI Key XJQPQKLURWNAAH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL311158

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
307.4 307.2147 4.35 10 58.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.77 - 3.56 3.55 1 22 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL311158. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJQPQKLURWNAAH-UHFFFAOYSA-N
PubChem SID: 11111424 SID: 11111425 SID: 124880636 SID: 26753609 SID: 50106607 SID: 50106608 SID: 56463637 SID: 85231124 SID: 90341027

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL311158



ACToR 19408-84-5
Brenda 125510
ChEBI 46932
eMolecules 502289
EPA CompTox Dashboard DTXSID4041864
FDA SRS W9BV32M08A
Human Metabolome Database HMDB0038457
IBM Patent System 542E42E3BC5D767826ED0AFF6CFC3833
KEGG Ligand C16952
LINCS LSM-37095
Mcule MCULE-9355995274
Metabolights MTBLC46932
MolPort MolPort-001-742-258
Nikkaji J126.282C
NMRShiftDB 20248833
PubChem 107982
PubChem: Thomson Pharma 15023803
SureChEMBL SCHEMBL119080
ZINC ZINC000002522581

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