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Cupacinoside

PubChem CID: 52951499

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Compound Synonyms cupacinoside, CHEBI:67815, ((2R,3S,4S,5R,6R)-3,4-dihydroxy-6-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)-5-((2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate, [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate, CHEMBL1775012, Q27136291
Topological Polar Surface Area 183.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 5.7
Molecular Formula C40H62O14
Prediction Swissadme 0.0
Inchi Key WIVIEKSHGBRJOH-UZZLBKCXSA-N
Fcsp3 0.7
Logs -4.131
Rotatable Bond Count 23.0
Logd 3.746
Compound Name Cupacinoside
Prediction Hob Swissadme 0.0
Exact Mass 766.414
Formal Charge 0.0
Monoisotopic Mass 766.414
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 766.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 3.0
Esol -6.649016399999998
Inchi InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/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]2OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COC(=O)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cotula Cinerea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cupania Cinerea (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cyanthillium Cinerea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dichrostachys Cinerea (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Cinerea (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Genista Cinerea (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Juglans Cinerea (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Knema Cinerea (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Roylea Cinerea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vatica Cinerea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vernonia Cinerea (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Viola Cinerea (Plant) Rel Props:Reference:
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