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(2S)-7-[[(2S,3R,3aS,6R,6aR)-3-[[(2S,3R,3aR,6R,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

PubChem CID: 163015735

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Topological Polar Surface Area 237.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1120.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2S)-7-[[(2S,3R,3aS,6R,6aR)-3-[[(2S,3R,3aR,6R,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C27H24O16
Prediction Swissadme 0.0
Inchi Key QLCNJZHWGARWON-GWBCVVOASA-N
Fcsp3 0.4444444444444444
Logs -2.364
Rotatable Bond Count 5.0
Logd 0.072
Compound Name (2S)-7-[[(2S,3R,3aS,6R,6aR)-3-[[(2S,3R,3aR,6R,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 604.106
Formal Charge 0.0
Monoisotopic Mass 604.106
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 604.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -3.2122442279069796
Inchi InChI=1S/C27H24O16/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)38-13)37-27-23(22-20(42-27)17(33)25(36)40-22)43-26-18(34)21-19(41-26)16(32)24(35)39-21/h1-5,13,16-23,26-30,32-34H,6H2/t13-,16+,17+,18+,19+,20+,21+,22-,23+,26-,27+/m0/s1
Smiles C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@@H]4[C@H](O3)[C@H](C(=O)O4)O)O[C@H]5[C@@H]([C@@H]6[C@H](O5)[C@H](C(=O)O6)O)O)C7=CC(=C(C=C7)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients
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