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

PubChem CID: 163070041

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Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C28H32O15
Prediction Swissadme 0.0
Inchi Key SHEMZXKUXGNYPP-KFQZITOESA-N
Fcsp3 0.4642857142857143
Logs -4.438
Rotatable Bond Count 7.0
Logd 0.389
Compound Name 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,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 608.174
Formal Charge 0.0
Monoisotopic Mass 608.174
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 608.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.6829526372093055
Inchi InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-13(38-2)8-15(17)41-25(26)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16-,18-,19-,21+,22+,23-,24-,27-,28+/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)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
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