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(2R)-2-[(3R)-3-hydroxy-4-methylpentyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one

PubChem CID: 162864468

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Topological Polar Surface Area 49.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 565.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (2R)-2-[(3R)-3-hydroxy-4-methylpentyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C20H25NO3
Prediction Swissadme 1.0
Inchi Key HWFNEQJAINFFPD-XLIONFOSSA-N
Fcsp3 0.45
Logs -4.71
Rotatable Bond Count 4.0
Logd 3.221
Compound Name (2R)-2-[(3R)-3-hydroxy-4-methylpentyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Prediction Hob Swissadme 1.0
Exact Mass 327.183
Formal Charge 0.0
Monoisotopic Mass 327.183
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 327.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.957262133333334
Inchi InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3/t17-,20+/m1/s1
Smiles CC(C)[C@@H](CC[C@@]1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Deserti (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aglaia Pyramidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Asclepias Subulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hosta Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Schrebera Swietenoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Senecio Gilliesi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients
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