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5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

PubChem CID: 101552528

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Topological Polar Surface Area 253.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C30H36O17
Prediction Swissadme 0.0
Inchi Key DESWGQSXRVAVLV-LLXSBGEMSA-N
Fcsp3 0.5
Logs -3.18
Rotatable Bond Count 9.0
Logd 0.135
Compound Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 668.195
Formal Charge 0.0
Monoisotopic Mass 668.195
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 668.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.8620410936170257
Inchi InChI=1S/C30H36O17/c1-10-19(32)23(36)25(38)29(44-10)43-9-17-21(34)24(37)26(39)30(46-17)47-28-22(35)18-13(31)7-12(40-2)8-14(18)45-27(28)11-5-15(41-3)20(33)16(6-11)42-4/h5-8,10,17,19,21,23-26,29-34,36-39H,9H2,1-4H3/t10-,17+,19-,21+,23+,24-,25+,26+,29+,30-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients
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