Xanthoangelol D
PubChem CID: 11302670
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| Compound Synonyms | xanthoangelol D, D71R0C2HOV, UNII-D71R0C2HOV, 132998-83-5, CHEMBL1711961, (2E)-1-(2-Hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, MLS002472954, SCHEMBL14523857, CHEBI:192878, HMS2267D17, BDBM50352810, LMPK12120042, SMR001397062, (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Description | Xanthoangelol d 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 d is considered to be a flavonoid lipid molecule. Xanthoangelol d is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol d can be found in angelica, which makes xanthoangelol d a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, P04637, Q9IGQ6, O75496, P43220, Q9NUW8, Q13148, P63092, P18031 |
| Iupac Name | (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSOKENZJQWPLRA-UXBLZVDNSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.928 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.907 |
| Compound Name | Xanthoangelol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.676230861538462 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+ |
| Smiles | CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all