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(E)-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one

PubChem CID: 10872343

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Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 580.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (E)-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
Prediction Hob 1.0
Xlogp 0.0
Molecular Formula C19H30O7
Prediction Swissadme 1.0
Inchi Key CIJCJSUCYZJZJR-QOJYVNSGSA-N
Fcsp3 0.7368421052631579
Logs -1.864
Rotatable Bond Count 5.0
Logd 0.824
Compound Name (E)-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
Prediction Hob Swissadme 1.0
Exact Mass 370.199
Formal Charge 0.0
Monoisotopic Mass 370.199
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 370.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -1.7941404000000003
Inchi InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,12,14-18,20,22-24H,7-9H2,1-4H3/b6-5+/t12-,14-,15-,16+,17-,18-/m1/s1
Smiles CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/C(=O)C
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
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