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(2R,3R,4R,5R,6S)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 15690602

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Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 686.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3R,4R,5R,6S)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C27H38O12
Prediction Swissadme 0.0
Inchi Key RDQCMSSPFVKWMK-FMBJGOALSA-N
Fcsp3 0.5555555555555556
Logs -4.218
Rotatable Bond Count 13.0
Logd 3.064
Compound Name (2R,3R,4R,5R,6S)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 554.236
Formal Charge 0.0
Monoisotopic Mass 554.236
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 554.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.9757441076923103
Inchi InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,25+,26+,27+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCC2=CC(=C(C=C2)O[C@@H](CO)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O)OC)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients
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