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(2S)-2-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one

PubChem CID: 102236946

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Topological Polar Surface Area 78.9
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1240.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (2S)-2-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Nih Violation False
Prediction Hob 1.0
Xlogp 6.2
Is Pains False
Molecular Formula C37H34N2O7
Prediction Swissadme 0.0
Inchi Key NUVWARFQHKLGOS-NGXVIIRPSA-N
Fcsp3 0.2702702702702703
Rotatable Bond Count 5.0
Compound Name (2S)-2-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Prediction Hob Swissadme 0.0
Exact Mass 618.237
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 618.237
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 618.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -8.671814069565219
Inchi InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3/t26-,37-/m1/s1
Smiles C[C@@]1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)C[C@@H]4C5=C(C=CC(=C5OC)OC)C6=C(N4C)C7=CC8=C(C=C7C=C6)OCO8
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 Swietenioides (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 Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients
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