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2-[(1S,2S,3R,4S,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

PubChem CID: 163008145

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Topological Polar Surface Area 416.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name 2-[(1S,2S,3R,4S,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Prediction Hob 0.0
Xlogp -10.1
Molecular Formula C27H49N7O17
Prediction Swissadme 0.0
Inchi Key HQXKELRFXWJXNP-ZFIKGNFMSA-N
Fcsp3 0.8888888888888888
Logs -2.894
Rotatable Bond Count 12.0
Logd 0.951
Compound Name 2-[(1S,2S,3R,4S,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Prediction Hob Swissadme 0.0
Exact Mass 743.318
Formal Charge 0.0
Monoisotopic Mass 743.318
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 743.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol 2.344529799999997
Inchi InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9-,10+,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24-,27+/m0/s1
Smiles C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC)(C=O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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