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[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 162902317

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Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 55.0
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C35H46O20
Prediction Swissadme 0.0
Inchi Key MGCIVWNKCIWQHX-JBMHQIHKSA-N
Fcsp3 0.5714285714285714
Logs -2.06
Rotatable Bond Count 14.0
Logd -0.368
Compound Name [(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 786.258
Formal Charge 0.0
Monoisotopic Mass 786.258
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 786.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 1.0
Esol -2.6321991454545497
Inchi InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,35+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
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