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5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

PubChem CID: 162919139

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Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 995.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C28H32O15
Prediction Swissadme 0.0
Inchi Key GZSOSUNBTXMUFQ-SRSKTEPCSA-N
Fcsp3 0.4642857142857143
Logs -2.492
Rotatable Bond Count 7.0
Logd 0.137
Compound Name 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 608.174
Formal Charge 0.0
Monoisotopic Mass 608.174
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 608.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.4183526372093054
Inchi InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21-,22-,23-,24-,25+,26-,27-,28+/m1/s1
Smiles C[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alnus Alnobetula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Argyreia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artocarpus Styracifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dorstenia Mannii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Forsythia Giraldiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Krameria Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Vernonia Profuga (Plant) Rel Props:Source_db:cmaup_ingredients
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