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[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate

PubChem CID: 162882948

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Topological Polar Surface Area 253.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C28H24O15
Prediction Swissadme 0.0
Inchi Key GWDBJTNDUFDXED-QPMYZDFGSA-N
Fcsp3 0.2142857142857142
Logs -0.937
Rotatable Bond Count 7.0
Logd -0.833
Compound Name [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5,6-trihydroxyoxan-3-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 600.112
Formal Charge 0.0
Monoisotopic Mass 600.112
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 600.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.134811651162794
Inchi InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)24-25(22(36)19-15(31)7-13(30)8-18(19)41-24)42-28-14(20(34)23(37)27(39)43-28)9-40-26(38)11-5-16(32)21(35)17(33)6-11/h1-8,14,20,23,27-35,37,39H,9H2/t14-,20-,23+,27+,28+/m1/s1
Smiles C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients
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