Metabolite O-demethyl curcumin
- Name
- O-demethyl curcumin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 422O27405E
- CAS number
- Not Available
- Weight
- Average: 354.3533
Monoisotopic: 354.110338308 - Chemical Formula
- C20H18O6
- InChI Key
- FFRFJIZJLZXEJX-YPCIICBESA-N
- InChI
- InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
- IUPAC Name
- (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
- SMILES
- [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C([H])([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1O
- Reactions
- Curcumin O-demethyl curcumin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.7384949 predictedDarkChem Lite v0.1.0 [M-H]- 222.5835949 predictedDarkChem Lite v0.1.0 [M-H]- 222.6799949 predictedDarkChem Lite v0.1.0 [M-H]- 182.46162 predictedDeepCCS 1.0 (2019) [M+H]+ 224.1882949 predictedDarkChem Lite v0.1.0 [M+H]+ 224.1345949 predictedDarkChem Lite v0.1.0 [M+H]+ 223.5612949 predictedDarkChem Lite v0.1.0 [M+H]+ 184.81963 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.8307949 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.4905949 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.5915949 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.4321 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0033877
- ChemSpider
- 4579943
- ChEMBL
- CHEMBL103410
- ZINC
- ZINC000005543044
- Predicted Properties
Property Value Source Water Solubility 0.00715 mg/mL ALOGPS logP 3.34 ALOGPS logP 3.98 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 8.82 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 99.33 m3·mol-1 Chemaxon Polarizability 36.21 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon