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CID 442690

PubChem CID: 442690

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Compound Synonyms 1-desgalloyleugeniin, [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate, C10241, CHEBI:9433, CHEMBL4569642, SCHEMBL25937916, Q27108392
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1420.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 1.2
Molecular Formula C34H26O22
Prediction Swissadme 0.0
Inchi Key YKDNTEQLKGYZHT-HTCCRONFSA-N
Fcsp3 0.1764705882352941
Logs -2.699
Rotatable Bond Count 6.0
Logd 0.817
Compound Name CID 442690
Prediction Hob Swissadme 0.0
Exact Mass 786.092
Formal Charge 0.0
Monoisotopic Mass 786.092
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 786.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.41271485714286
Inchi InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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  • 5. Outgoing r'ship FOUND_IN to/from Oenothera Rosa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Rugosa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Prismatomeris Tetrandra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rabdosia Rugosa (Plant) Rel Props:Reference:
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  • 21. Outgoing r'ship FOUND_IN to/from Rosa Foetida (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Reference:
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  • 27. Outgoing r'ship FOUND_IN to/from Rosa Macrophylla (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Rosa Pomifera (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Rosa Roxburghii (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Rosa Rubra (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Rosa Sericea (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Rosa Sinesis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Rosa Transmorrisonensis (Plant) Rel Props:Reference:
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  • 42. Outgoing r'ship FOUND_IN to/from Tamarix Aphylla (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Tamarix Ericoides (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Tamarix Gallica (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Tamarix Hispida (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Tamarix Ramosissima (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Tamarix Troupii (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Turraea Nilotica (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Vachellia Nilotica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Ziziphus Rugosa (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Zizyphus Rugosa (Plant) Rel Props:Reference:
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