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coumaroyl(-1)[coumaroyl(3-OMe)(-6)]Fruf(b2-1a)Glc

PubChem CID: 11735009

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Topological Polar Surface Area 251.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C31H36O16
Prediction Swissadme 0.0
Inchi Key ZKMBADUFQINEPA-VUFRXCLUSA-N
Fcsp3 0.4193548387096774
Logs -2.709
Rotatable Bond Count 14.0
Logd 0.501
Compound Name coumaroyl(-1)[coumaroyl(3-OMe)(-6)]Fruf(b2-1a)Glc
Prediction Hob Swissadme 0.0
Exact Mass 664.2
Formal Charge 0.0
Monoisotopic Mass 664.2
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 664.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 2.0
Esol -3.08063677021277
Inchi InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)34)6-11-23(35)43-14-22-26(38)29(41)31(46-22,47-30-28(40)27(39)25(37)21(13-32)45-30)15-44-24(36)10-5-16-2-7-18(33)8-3-16/h2-12,21-22,25-30,32-34,37-41H,13-15H2,1H3/b10-5+,11-6+/t21-,22-,25-,26-,27+,28-,29+,30-,31+/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 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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