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(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 11081337

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Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 667.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C23H28O11
Prediction Swissadme 0.0
Inchi Key SGIJABSMVMEZHL-GHWJUWFCSA-N
Fcsp3 0.4782608695652174
Logs -2.762
Rotatable Bond Count 5.0
Logd 0.107
Compound Name (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 480.163
Formal Charge 0.0
Monoisotopic Mass 480.163
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 480.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.939065670588236
Inchi InChI=1S/C23H28O11/c1-9-12(25)7-16-11(21(9)34-23-20(30)19(29)18(28)17(8-24)33-23)6-14(27)22(32-16)10-3-4-15(31-2)13(26)5-10/h3-5,7,14,17-20,22-30H,6,8H2,1-2H3/t14-,17-,18-,19+,20-,22-,23+/m1/s1
Smiles CC1=C(C2=C(C=C1O)O[C@@H]([C@@H](C2)O)C3=CC(=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Poilanei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dasymaschalon Sootepense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dictyoloma Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Euonymus Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Felicia Erigeroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Guatteria Melosma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lupinus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saccharum Spontaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Securinega Melanthesoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tsuga Mertensiana (Plant) Rel Props:Source_db:cmaup_ingredients
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