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

PubChem CID: 162879990

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Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 979.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C27H30O15
Prediction Swissadme 0.0
Inchi Key MGYBYJXAXUBTQF-HMFMWSLCSA-N
Fcsp3 0.4444444444444444
Logs -4.074
Rotatable Bond Count 6.0
Logd -0.029
Compound Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.196041161904765
Inchi InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m0/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)O)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 Forsythia Giraldiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Krameria Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vernonia Profuga (Plant) Rel Props:Source_db:cmaup_ingredients
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