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Subavenoside E

PubChem CID: 71451248

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Compound Synonyms Subavenoside E, (2S,3R,4S,5S,6R)-2-((3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo(1,3-d:3',4'-g)(7)annulen-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-((5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo(9.4.0.02,7)pentadeca-1(11),2,4,6,8,12,14-heptaenyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[1,3-d:3',4'-g][7]annulen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2152484
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 687.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3R,4S,5S,6R)-2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C25H30O9
Prediction Swissadme 1.0
Inchi Key OZQFFZHCPIKJER-NHTNDUFYSA-N
Fcsp3 0.44
Logs -4.246
Rotatable Bond Count 7.0
Logd 2.057
Compound Name Subavenoside E
Prediction Hob Swissadme 0.0
Exact Mass 474.189
Formal Charge 0.0
Monoisotopic Mass 474.189
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 474.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.4127136705882357
Inchi InChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1
Smiles COCC1=CCC2=C(C=CC(=C2)OC)C3=CC(=C(C=C13)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Undulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asteriscus Aquaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cassine Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Charpentiera Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Croton Montevidensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Datisca Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dioscorea Olfersiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ecballium Elaterium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Fagus Fusca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Helichrysum Auriceps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Hubertia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ligustrum Obtusifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Lotus Ucrainicus (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Myristica Cagayanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Phebalium Dentatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Phyllanthus Oligospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Polygonum Flaccidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pseudowintera Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Quercus Imbricaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Scrophularia Koelzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Solanum Andigena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Spiracantha Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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