Xanthoangelol E
PubChem CID: 10022050
Connections displayed (default: 10).
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| Compound Synonyms | xanthoangelol E, Ashitaba-chalcone, 6TIJ704AEZ, XA-E, UNII-6TIJ704AEZ, 132998-84-6, CHEMBL1718454, 2',4-Dihydroxy-4'-methoxy-3'-(2-hydroperoxy-3-methyl-3-butenyl)chalcone, (2E)-1-(3-(2-Hydroperoxy-3-methyl-3-buten-1-yl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 1-(3-(2-hydroperoxy-3-methyl-3-buten-1-yl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-(3-(2-hydroperoxy-3-methyl-3-butenyl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-(3-(2-hydroperoxy-3-methyl-3-butenyl)-2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (E)-, MLS002472955, SCHEMBL14523858, HMS2267D11, BDBM50069683, LMPK12120043, SMR001397063, HY-115918, CS-0433533, (E)-1-[3-(2-hydroperoxy-3-methylbut-3-enyl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Xanthoangelol e 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 e is considered to be a flavonoid lipid molecule. Xanthoangelol e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol e can be found in angelica, which makes xanthoangelol e a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, P04637, Q9Y253, P84022, O75874, O75496, P17405, Q99700, Q16236, Q9NUW8, Q8WZA2, O94782, Q03431, P63092, P18031 |
| Iupac Name | (E)-1-[3-(2-hydroperoxy-3-methylbut-3-enyl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJERVVHSERWGFL-UXBLZVDNSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.857 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.754 |
| Compound Name | Xanthoangelol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.728275088888889 |
| Inchi | InChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,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)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Angelica Lucida (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Angelica Nubigena (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Angelica Pachycarpa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Angelica Tenuissima (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Reference: