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3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

PubChem CID: 44258795

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Compound Synonyms Amurensin, LMPK12111723
Topological Polar Surface Area 207.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 868.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C26H30O12
Prediction Swissadme 0.0
Inchi Key UNHHWEHQUUGKEE-QFMYSUFCSA-N
Fcsp3 0.4230769230769231
Logs -3.988
Rotatable Bond Count 7.0
Logd 0.636
Compound Name 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 534.174
Formal Charge 0.0
Monoisotopic Mass 534.174
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 534.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.438265747368422
Inchi InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,18-,20+,22?,25-/m1/s1
Smiles CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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