Xanthoangelol F
PubChem CID: 6479088
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| Compound Synonyms | Xanthoangelol F, KA6UD18T8H, 265652-71-9, UNII-KA6UD18T8H, CHEMBL1722838, (2E)-1-(3-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(3-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-(3-((2E)-3,7-dimethyl-2,6-octadienyl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 3'-Geranyl-2',4-dihydroxy-4'-methoxychalcone, 2-Propen-1-one, 1-[3-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)-, (2E)-, MLS002472956, SCHEMBL5524559, SCHEMBL5524568, HMS2267F09, BDBM50352811, LMPK12120070, SMR001397064, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Xanthoangelol f 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 f is considered to be a flavonoid lipid molecule. Xanthoangelol f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol f can be found in angelica, which makes xanthoangelol f a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, Q9IGQ6, Q9UNA4, P84022, P17405, Q99700, P43220, P01215, Q9NUW8, O75874, O95398, P18031 |
| Iupac Name | (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBFSDEKOTLYPJU-SXZUIPJJSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.269 |
| Rotatable Bond Count | 9.0 |
| State | gas |
| Logd | 4.475 |
| Synonyms | 3'-Geranyl-2',4-dihydroxy-4'-methoxychalcone |
| Compound Name | Xanthoangelol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.6551364 |
| Inchi | InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all