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Thonningianin B

PubChem CID: 10101397

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Compound Synonyms thonningianin B, CHEBI:66228, (10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione, (10S,11R,12R,13S,15R)-13-(3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione, CHEMBL319853, CHEMBL509123, HY-N8678, BDBM50135739, CS-0148901, Q27134768, 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,3,4,5,6,7,14,15-octahydroxy-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione
Topological Polar Surface Area 290.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id A3EZJ3, P18031
Iupac Name (10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
Prediction Hob 0.0
Target Id NPT178
Xlogp 2.7
Molecular Formula C35H30O17
Prediction Swissadme 0.0
Inchi Key UJNCWORGHSATHA-XWSAIMBSSA-N
Fcsp3 0.2285714285714285
Logs -4.591
Rotatable Bond Count 6.0
Logd 0.983
Compound Name Thonningianin B
Prediction Hob Swissadme 0.0
Exact Mass 722.148
Formal Charge 0.0
Monoisotopic Mass 722.148
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 722.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.941508061538464
Inchi InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30-,31-,32-,35-/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=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

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Bhesa Nitidissima (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brugmansia Sanguinea (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cornus Sanguinea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Caucasica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Crataegus Sanguinea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cyperus Alopecuroides (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cyperus Amabilis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cyperus Articulates (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cyperus Articulatus (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cyperus Bulbasus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Cyperus Bulbosus (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Cyperus Capitatus (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Cyperus Corymbosus (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cyperus Difformis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Cyperus Distans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cyperus Esculentus (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Cyperus Exaltatus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Cyperus Haspan (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cyperus Iria (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Cyperus Laevigatus (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cyperus Longus (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Cyperus Malaccensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cyperus Minicus (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Cyperus Nipponicus (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Cyperus Opecuroides (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Cyperus Pangorei (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cyperus Pedunculatus (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Cyperus Pertenius (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Cyperus Pilosus (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Cyperus Platyphyllus (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Cyperus Scariosus (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Cyperus Serotinus (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Cyperus Stoloniferus (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Drimia Sanguinea (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Dryopteris Caucasica (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Farsetia Stylosa (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Fraxinus Stylosa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Holmskioldia Sanguinea (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Iris Sanguinea (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Lindelofia Stylosa (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Lycoris Sanguinea (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Merendera Sobolifera (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Piper Acutifolium (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Piper Aequale (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Piper Angustifolium (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Piper Argyrophyllum (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Piper Baccatum (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Piper Bachystachyum (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Piper Banksii (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Piper Bantamense (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Piper Barberi (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Piper Bavinum (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Piper Betel (Plant) Rel Props:Source_db:npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Piper Betleoides (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Piper Brachystachyum (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Piper Callosum (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Piper Caninum (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Piper Chaba (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Piper Crassinervium (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Piper Diffusum (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Piper Dilatatum (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Piper Divaricatum (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Piper Elongatum (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Piper Griffthii (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Piper Guineense (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Piper Hamiltonii (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Piper Hancei (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Piper Hispidum (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Piper Hookeri (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Piper Kadsura (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Piper Lanceifolium (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Piper Marginatum (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Piper Methysticum (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Piper Mullesua (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Piper Nepalens (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Piper Officinarum (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Piper Pedicellatum (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Piper Pedicellosum (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Piper Peepuloides (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Piper Polysyphorum (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Piper Puberulum (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Piper Sarmentosum (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Piper Schmidtii (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Piper Spp (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Piper Sulvaticum (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Piper Sylvaticum (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Piper Taboganum (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Piper Taiwanense (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Piper Thomsonii (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Piper Trichostachyon (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Piper Trioicum (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Piper Tuberculatum (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Piper Umbellatum (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Piper Wightii (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Rhizophora Apiculata (Plant) Rel Props:Reference:
  • 113. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Rhizophora Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 116. Outgoing r'ship FOUND_IN to/from Rhizophora Tagal (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Thonningia Axillaris (Plant) Rel Props:Reference:
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