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5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(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: 100925474

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Topological Polar Surface Area 244.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(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 -0.8
Molecular Formula C29H34O16
Prediction Swissadme 0.0
Inchi Key XQKBGHNKHIYCQA-NLHBWZQLSA-N
Fcsp3 0.4827586206896552
Logs -2.898
Rotatable Bond Count 8.0
Logd 0.045
Compound Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(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 638.185
Formal Charge 0.0
Monoisotopic Mass 638.185
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 638.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.5073761111111157
Inchi InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28+,29+/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=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients
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