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Dendronobiloside A

PubChem CID: 10030799

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Compound Synonyms DENDRONOBILOSIDE A, (2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(((1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL463632, 370557-49-6, 10,12-dihydroxypicrotoxane 10,12-di-O-beta-D-glucopyranoside
Prediction Swissadme 0.0
Topological Polar Surface Area 199.0
Hydrogen Bond Donor Count 8.0
Inchi Key BZZQPBIRQSCVAL-QSTLOTDISA-N
Fcsp3 1.0
Rotatable Bond Count 9.0
Heavy Atom Count 39.0
Compound Name Dendronobiloside A
Prediction Hob Swissadme 0.0
Exact Mass 564.315
Formal Charge 0.0
Monoisotopic Mass 564.315
Isotope Atom Count 0.0
Molecular Complexity 786.0
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 564.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.8792478000000026
Inchi InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
Smiles CC(C)[C@H]1CC[C@@]2([C@H](CC[C@@H]2[C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Xlogp 0.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C27H48O12

  • 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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