Xanthoangelol G
PubChem CID: 42607536
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| Compound Synonyms | Xanthoangelol G, IYZ54V6XQC, UNII-IYZ54V6XQC, (+/-)-Xanthoangelol G, CHEMBL1823414, 265652-88-8, (2E)-1-(2-Hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 1-(2-hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-(2-hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadienyl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, 3'-(3,7-Dimethyl-6-hydroxyocta-2,7-dienyl)-4,2'-dihydroxy-4'-methoxychalcone, SCHEMBL14523848, BDBM50352812, LMPK12120071 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Description | Xanthoangelol g 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 g is considered to be a flavonoid lipid molecule. Xanthoangelol g is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol g can be found in angelica, which makes xanthoangelol g a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9IGQ6 |
| Iupac Name | (E)-1-[2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYGYGFOLOACYGB-NKUGMWFWSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.306 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.534 |
| Synonyms | 3'-(3,7-Dimethyl-6-hydroxyocta-2,7-dienyl)-4,2'-dihydroxy-4'-methoxychalcone |
| Compound Name | Xanthoangelol G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.055081812903226 |
| Inchi | InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+ |
| Smiles | CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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: