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Xanthoangelol

PubChem CID: 643007

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Compound Synonyms Xanthoangelol, 62949-76-2, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 91D4GN26Z1, UNII-91D4GN26Z1, MLS000574837, SMR000156234, 2',4,4'-Trihydroxy-3'-geranylchalcone, (2E)-1-(3-((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)-2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 2-PROPEN-1-ONE, 1-(3-((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)-2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-, 2-Propen-1-one, 1-(3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E,E)-, 2-Propen-1-one, 1-[3-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)-, SCHEMBL454823, CHEMBL494083, cid_643007, SCHEMBL5519362, BDBM70842, DTXSID301317693, LMPK12120053, AKOS040740579, NCGC00247541-01, AC-34303, DA-68728, MS-26569, HY-111588, CS-0087769, E88642, CC(C)=CCCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O, 1-[3-(3,7-Dimethyl-octa-2,6-dienyl)-2,4-dihydroxy-phenyl]-3-(4-hydroxy-phenyl)-propenone, (2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, InChI=1/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 29.0
Description Xanthoangelol 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 is considered to be a flavonoid lipid molecule. Xanthoangelol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol can be found in angelica, which makes xanthoangelol a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 606.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545, P10636, P25779, P51450, P00352, Q194T2, P02791, Q03164, P10520, P10253, O75164, Q96KQ7, Q9UIF8, P9WMR3, P9WHJ3, P39748, P84022, O75496, P06280, Q99700, P43220, Q62848, Q77YF9, Q9NUW8, O75874, P37840, Q13148, Q9NR56, P27695, P18031, P19357
Iupac Name (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob 1.0
Target Id NPT483, NPT51, NPT94, NPT60
Xlogp 7.0
Molecular Formula C25H28O4
Prediction Swissadme 0.0
Inchi Key LRSMBOSQWGHYCW-MDGZPELGSA-N
Fcsp3 0.24
Logs -3.522
Rotatable Bond Count 8.0
Logd 4.229
Synonyms 2',4,4'-Trihydroxy-3'-geranylchalcone
Compound Name Xanthoangelol
Prediction Hob Swissadme 0.0
Exact Mass 392.199
Formal Charge 0.0
Monoisotopic Mass 392.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 392.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -6.436475896551724
Inchi InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+
Smiles CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C
Nring 2.0
Defined Bond Stereocenter Count 2.0