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Epimedokoreanoside I

PubChem CID: 87759921

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Compound Synonyms Epimedokoreanoside I, 130756-11-5, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, ((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-((5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-3-yl)oxy)-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid, ((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate, ((3S,4S,6S)-6-((2S,3S,5S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate, [(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5S,6S)-3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid, [(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, SCHEMBL4985598, DTXSID601347726, AKOS040736020
Topological Polar Surface Area 326.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1700.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C43H54O22
Prediction Swissadme 0.0
Inchi Key KNAXSPPRLXJPMK-WAFDLGGUSA-N
Fcsp3 0.5581395348837209
Logs -4.559
Rotatable Bond Count 16.0
Logd 0.923
Compound Name Epimedokoreanoside I
Prediction Hob Swissadme 0.0
Exact Mass 922.311
Formal Charge 0.0
Monoisotopic Mass 922.311
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 922.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -4.744728446153851
Inchi InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17-,25+,26+,28+,29+,31-,32-,33+,34+,35+,36-,40-,41+,42-,43-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)OC(=O)C
Nring 6.0
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 Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients
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