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Phellamurin

PubChem CID: 193876

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Compound Synonyms Phellamurin, 52589-11-4, Fellavine, 8-Prenyldihydrokaempferol 7-glucoside, CHEBI:8048, UXB86HY2NK, FELLAVIN, FLACOSIDE, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, DTXSID00200563, 3,4',5,7-Tetrahydroxy-8-isoprenylflavanone-7-O-glucoside, Fellavin, Flacoside, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one, (2R,3R)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, (2R,3R)-, 4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTENYL)-, (2R,3R)-, 4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTENYL)-, (2R-TRANS)-, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2R-trans)-, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chroman-4-one, UNII-UXB86HY2NK, CHEMBL516116, MEGxp0_002039, ACon1_000824, DTXCID30123054, HY-N3085, AKOS015955752, FS-9972, NCGC00169323-01, DA-76798, CS-0023185, C09808, Q7181228, BRD-K05031216-001-01-3, 3,5,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-7-O-b-glucoside, 3,5,7,4'-tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-7-O-beta-glucoside, 3,5,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-7-O-I2-glucoside, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside, (2R,3R)-7-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 7-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, (2R,3R)-, 4H-1-BENZOPYRAN-4-ONE, 7-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTENYL)-, (2R,3R)-
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 808.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C26H30O11
Prediction Swissadme 0.0
Inchi Key GRDZTDZJQRPNCN-YIANMRPHSA-N
Fcsp3 0.4230769230769231
Logs -2.807
Rotatable Bond Count 6.0
Logd 0.231
Compound Name Phellamurin
Prediction Hob Swissadme 0.0
Exact Mass 518.179
Formal Charge 0.0
Monoisotopic Mass 518.179
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 518.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.133593000000001
Inchi InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
Smiles CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

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