ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL140
CHEMBL140
Compound Name
ChEMBL Synonyms [13C]-Curcumin
Max Phase 0
Trade Names
Molecular Formula C21H20O6

Additional synonyms for CHEMBL140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Standard InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-1 ...
Download InChI
Standard InChI Key VFLDPWHFBUODDF-FCXRPNKRSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL140

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
368.4 368.126 3.37 8 93.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.11 - 3.07 2.96 2 27 0.55

Structural Alerts

There are 7 structural alerts for CHEMBL140. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VFLDPWHFBUODDF-FCXRPNKRSA-N
PubChem SID: 104171337 SID: 124882763 SID: 124882764 SID: 124882767 SID: 144204354 SID: 144205058 SID: 144208314 SID: 17389087 SID: 50104137 SID: 50104138 SID: 56422380 SID: 855880 SID: 91276

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL140



ACToR 15845-47-3 8024-37-1 458-37-7
BindingDB 50140172
Brenda 14060 696
ChEBI 3962
ChemicalBook CB4183426
DrugBank DB11672
eMolecules 494487
EPA CompTox Dashboard DTXSID8031077
FDA SRS IT942ZTH98
Guide to Pharmacology 7000
Human Metabolome Database HMDB0002269
IBM Patent System 6A5BDECA071A1E76568A48A5A0A4A0DA
LINCS LSM-43083
Metabolights MTBLC3962
MolPort MolPort-001-763-682
Nikkaji J1.391.353F J5.762B
PubChem 969516
PubChem: Drugs of the Future 12013839
PubChem: Thomson Pharma 14803853
Rhea 3962
SureChEMBL SCHEMBL8440
ZINC ZINC000000899824

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