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(1R,2R,3R,4aS,5R,8aS)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2,8a-triol

PubChem CID: 162926429

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Topological Polar Surface Area 80.9
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 369.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,2R,3R,4aS,5R,8aS)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2,8a-triol
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C15H26O4
Prediction Swissadme 1.0
Inchi Key CIJUHXNUTLEIGC-LWGJEFJTSA-N
Fcsp3 0.8666666666666667
Logs -1.902
Rotatable Bond Count 2.0
Logd 0.969
Compound Name (1R,2R,3R,4aS,5R,8aS)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2,8a-triol
Prediction Hob Swissadme 1.0
Exact Mass 270.183
Formal Charge 0.0
Monoisotopic Mass 270.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 270.36
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.0583877999999998
Inchi InChI=1S/C15H26O4/c1-9(8-16)11-7-14(3)10(2)5-4-6-15(14,19)13(18)12(11)17/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14+,15-/m1/s1
Smiles C[C@@H]1CCC[C@@]2([C@]1(C[C@@H]([C@H]([C@H]2O)O)C(=C)CO)C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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