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(2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 21630913

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Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C19H34O8
Prediction Swissadme 0.0
Inchi Key KAZMSBSNWWWNPL-QEKTYAEASA-N
Fcsp3 0.8947368421052632
Logs -1.662
Rotatable Bond Count 5.0
Logd -0.597
Compound Name (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 390.225
Formal Charge 0.0
Monoisotopic Mass 390.225
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 390.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -1.7293326000000007
Inchi InChI=1S/C19H34O8/c1-10-7-12(8-18(3,4)19(10,25)6-5-11(2)21)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1
Smiles C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@@H](C)O)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Centaurea Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cotylelobium Scabriusculum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cratystylis Conocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Diospyros Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Diospyros Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eupatorium Compositifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gutenbergia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Scorzonera Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients
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