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(2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

PubChem CID: 10372558

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Prediction Swissadme 0.0
Topological Polar Surface Area 246.0
Hydrogen Bond Donor Count 10.0
Inchi Key OKJLVCMLZQNHPB-JYBJKFQYSA-N
Fcsp3 0.1891891891891892
Rotatable Bond Count 6.0
Heavy Atom Count 50.0
Compound Name (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob Swissadme 0.0
Exact Mass 700.161
Formal Charge 0.0
Monoisotopic Mass 700.161
Isotope Atom Count 0.0
Molecular Complexity 1110.0
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 700.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 6.0
Iupac Name (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.802851600000003
Inchi InChI=1S/C37H32O12S/c38-19-12-24(43)28-27(13-19)48-34(17-6-8-20(39)22(41)10-17)32(46)31(28)29-25(44)14-26(45)30-36(29)49-35(18-7-9-21(40)23(42)11-18)33(47)37(30)50-15-16-4-2-1-3-5-16/h1-14,31-35,37-47H,15H2/t31-,32-,33+,34-,35-,37+/m1/s1
Smiles C1=CC=C(C=C1)CS[C@@H]2[C@H]([C@H](OC3=C(C(=CC(=C23)O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O
Xlogp 4.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C37H32O12S

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Simplicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Zuccariniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cousinia Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Nauclea Parva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Tetradenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Titanotrichum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Uvaria Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Veronica Anagallis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Wrightia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
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