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(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

PubChem CID: 162875379

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Topological Polar Surface Area 237.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C32H42O15
Prediction Swissadme 0.0
Inchi Key SGQQCSHVXAXBTJ-ZVQKGNERSA-N
Fcsp3 0.5625
Logs -2.877
Rotatable Bond Count 9.0
Logd 0.409
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 666.252
Formal Charge 0.0
Monoisotopic Mass 666.252
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 666.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -3.089508770212769
Inchi InChI=1S/C32H42O15/c1-13(2)4-9-16-17(34)10-19(42-3)21-29(16)46-28(14-5-7-15(33)8-6-14)27(41)30(21)47-32-26(40)24(38)23(37)20(45-32)12-44-31-25(39)22(36)18(35)11-43-31/h4-8,10,18,20,22-28,30-41H,9,11-12H2,1-3H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-,30+,31+,32+/m1/s1
Smiles CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Butea Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
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