Xanthoangelol C
PubChem CID: 15731056
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| Compound Synonyms | Xanthoangelol C, (E)-6-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylhex-4-enal, (E)-6-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-4-methylhex-4-enal, SCHEMBL14523856, CHEBI:186626, LMPK12120056, 132998-82-4 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | SXDGLCCGJJGJRY-FEUCYYSJSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Xanthoangelol C |
| Description | Xanthoangelol c is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol c is considered to be a flavonoid lipid molecule. Xanthoangelol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol c can be found in angelica, which makes xanthoangelol c a potential biomarker for the consumption of this food product. |
| Exact Mass | 366.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-6-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylhex-4-enal |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/CCC=O |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C22H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:fooddb_chem_all