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(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

PubChem CID: 25245849

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Topological Polar Surface Area 224.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 791.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C24H26O13
Prediction Swissadme 0.0
Inchi Key UJQFXBKHYJKNFT-CPLHYMNVSA-N
Fcsp3 0.3333333333333333
Logs -2.414
Rotatable Bond Count 10.0
Logd 3.338
Compound Name (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 522.137
Formal Charge 0.0
Monoisotopic Mass 522.137
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 522.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -3.012045800000001
Inchi InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m1/s1
Smiles C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
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