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(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1-hydroxycyclohexane-1-carboxylic acid

PubChem CID: 162874190

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Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1-hydroxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C28H26O15
Prediction Swissadme 0.0
Inchi Key DVTWOUGPAWPIGB-QESVIJDTSA-N
Fcsp3 0.25
Logs -2.467
Rotatable Bond Count 13.0
Logd 1.081
Compound Name (3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1-hydroxycyclohexane-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 602.127
Formal Charge 0.0
Monoisotopic Mass 602.127
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 602.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 2.0
Esol -4.051717827906979
Inchi InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/t20-,21-,26?,28?/m1/s1
Smiles C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)CC(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Clypeolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Athanasia Crithmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bystropogon Origanifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerbera Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Codonocarpus Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Crateva Nurvala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Diospyros Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Jacobaea Subalpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Polygala Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Quercus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Rubus Rosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Schizonepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Stephania Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Tetraneuris Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Unonopsis Glaucopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Zieria Smithii (Plant) Rel Props:Source_db:cmaup_ingredients
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