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Subavenoside D

PubChem CID: 71461984

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Compound Synonyms Subavenoside D, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((5-(hydroxymethyl)-3-methoxy-7H-dibenzo(1,2-a:3',4'-d)(7)annulen-2-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((8-(hydroxymethyl)-5-methoxy-4-tricyclo(9.4.0.02,7)pentadeca-1(15),2,4,6,8,11,13-heptaenyl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-(hydroxymethyl)-3-methoxy-7H-dibenzo[1,2-a:3',4'-d][7]annulen-2-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol, CHEMBL2152483
Topological Polar Surface Area 129.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 627.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
Nih Violation False
Prediction Hob 1.0
Xlogp 0.0
Is Pains False
Molecular Formula C23H26O8
Prediction Swissadme 1.0
Inchi Key SABDCGUULUIQAJ-XNBWIAOKSA-N
Fcsp3 0.391304347826087
Logs 0.302
Rotatable Bond Count 5.0
Logd -0.467
Compound Name Subavenoside D
Prediction Hob Swissadme 1.0
Exact Mass 430.163
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 430.163
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 430.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.4904602129032267
Inchi InChI=1S/C23H26O8/c1-29-17-8-15-13(10-24)7-6-12-4-2-3-5-14(12)16(15)9-18(17)30-23-22(28)21(27)20(26)19(11-25)31-23/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
Smiles COC1=C(C=C2C3=CC=CC=C3CC=C(C2=C1)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 0.0
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:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Lotus Ucrainicus (Plant) Rel Props:Source_db:cmaup_ingredients;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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