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10-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-2-[(Z,2S)-2-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione

PubChem CID: 162940404

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Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1480.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 10-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-2-[(Z,2S)-2-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
Prediction Hob 1.0
Xlogp 3.4
Molecular Formula C41H52N2O10
Prediction Swissadme 0.0
Inchi Key DLPLQQIGUXGBEC-KBKWBBIRSA-N
Fcsp3 0.5365853658536586
Logs -3.379
Rotatable Bond Count 7.0
Logd 2.648
Compound Name 10-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-2-[(Z,2S)-2-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
Prediction Hob Swissadme 0.0
Exact Mass 732.362
Formal Charge 0.0
Monoisotopic Mass 732.362
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 732.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -5.7831964264150955
Inchi InChI=1S/C41H52N2O10/c1-11-12-13-41(6,50)29-17-26(44)30-19(2)14-24-32(38(30)53-29)37(48)33-31(36(24)47)22(27-16-25(42(7)8)34(45)20(3)51-27)15-23(35(33)46)28-18-40(5,43(9)10)39(49)21(4)52-28/h11-12,14-15,17,20-21,25,27-28,34,39,45-46,49-50H,13,16,18H2,1-10H3/b12-11-/t20-,21+,25-,27+,28+,34-,39+,40+,41+/m1/s1
Smiles C/C=C\C[C@@](C)(C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4[C@@H]5C[C@H]([C@@H]([C@H](O5)C)O)N(C)C)[C@@H]6C[C@]([C@H]([C@@H](O6)C)O)(C)N(C)C)O)O
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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