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(2S,3R,4S,5S,6R)-2-[3-[(1S,2S,3S,4S)-2,3-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 10327899

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Topological Polar Surface Area 280.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1140.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2S,3R,4S,5S,6R)-2-[3-[(1S,2S,3S,4S)-2,3-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C40H44O16
Prediction Swissadme 0.0
Inchi Key AQUVKJKVASGNFO-XSLSTOLESA-N
Fcsp3 0.4
Logs -2.636
Rotatable Bond Count 10.0
Logd 0.795
Compound Name (2S,3R,4S,5S,6R)-2-[3-[(1S,2S,3S,4S)-2,3-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 780.263
Formal Charge 0.0
Monoisotopic Mass 780.263
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 780.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -5.125454057142859
Inchi InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
Smiles C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H]2C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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 Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Miliusa Velutina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients
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