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(2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,7-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162968055

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Topological Polar Surface Area 219.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 879.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,7-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C27H46O13
Prediction Swissadme 0.0
Inchi Key WPFVMMFYVQOHJB-AVYBHDSJSA-N
Fcsp3 1.0
Logs -2.214
Rotatable Bond Count 8.0
Logd 1.012
Compound Name (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,7-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 578.294
Formal Charge 0.0
Monoisotopic Mass 578.294
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 578.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -1.8160424000000024
Inchi InChI=1S/C27H46O13/c1-11-3-4-12-16(11)17-13(26(17,2)9-37-24-22(34)20(32)18(30)14(7-28)39-24)5-6-27(12,36)10-38-25-23(35)21(33)19(31)15(8-29)40-25/h11-25,28-36H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-/m1/s1
Smiles C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC[C@]2(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients
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