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(2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

PubChem CID: 102400062

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Topological Polar Surface Area 241.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 933.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C30H26O13
Prediction Swissadme 0.0
Inchi Key KQBOEJCDGYYZJZ-SKJPFCOYSA-N
Fcsp3 0.2
Logs -4.388
Rotatable Bond Count 3.0
Logd 0.846
Compound Name (2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob Swissadme 0.0
Exact Mass 594.137
Formal Charge 0.0
Monoisotopic Mass 594.137
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.007378255813956
Inchi InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27-,28+,29+/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
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