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(14S,15S,19S)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

PubChem CID: 157577566

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Prediction Swissadme 0.0
Topological Polar Surface Area 388.0
Hydrogen Bond Donor Count 14.0
Inchi Key CHBITXAMNKHJCR-WWPZCJLISA-N
Fcsp3 0.1764705882352941
Rotatable Bond Count 1.0
Heavy Atom Count 56.0
Compound Name (14S,15S,19S)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Prediction Hob Swissadme 0.0
Exact Mass 784.076
Formal Charge 0.0
Monoisotopic Mass 784.076
Isotope Atom Count 0.0
Molecular Complexity 1530.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 784.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 5.0
Iupac Name (14S,15S,19S)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.99941565714286
Inchi InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29-,30+/m0/s1
Smiles C1[C@@H]([C@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Xlogp 0.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C34H24O22

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients
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