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[(2R)-1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

PubChem CID: 163001031

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Prediction Swissadme 0.0
Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 6.0
Inchi Key NFVIVUKVTBRZJH-UJXSXJPISA-N
Fcsp3 0.2916666666666667
Rotatable Bond Count 7.0
Heavy Atom Count 37.0
Compound Name [(2R)-1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 518.106
Formal Charge 0.0
Monoisotopic Mass 518.106
Isotope Atom Count 0.0
Molecular Complexity 897.0
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 518.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 6.0
Iupac Name [(2R)-1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.019347400000001
Inchi InChI=1S/C24H22O13/c1-9(34-24(33)21-19(29)18(28)20(30)23(32)37-21)22(31)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,23,25-26,28-30,32H,1H3/t9-,18+,19+,20-,21+,23-/m1/s1
Smiles C[C@H](C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC(=O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O
Xlogp 1.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C24H22O13

  • 1. Outgoing r'ship FOUND_IN to/from Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Colchicum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Conospermum Teretifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients
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