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Iristectorin B

PubChem CID: 5318487

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Compound Synonyms Iristectorin B, IristectorinB, 94396-09-5, 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEMBL476291, AKOS030530366, DA-54380, 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21
Np Classifier Class Isoflavones
Deep Smiles OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6)OC)))O))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 35.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21
Classyfire Subclass Isoflavonoid o-glycosides
Isotope Atom Count 0.0
Molecular Complexity 776.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.8
Gsk 4 400 Rule False
Molecular Formula C23H24O12
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key XVNKSNSGLVWSFS-ZTATXHNCSA-N
Silicos It Class Soluble
Fcsp3 0.3478260869565217
Logs -4.062
Rotatable Bond Count 6.0
Logd 0.804
Synonyms iristectorin b
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Iristectorin B
Prediction Hob Swissadme 0.0
Exact Mass 492.127
Formal Charge 0.0
Monoisotopic Mass 492.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 492.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.841670314285715
Inchi InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
Smiles COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
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  • 4. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
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  • 6. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all
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  • 17. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Iris Bungei (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Iris Cristata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Iris Decora (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Iris Dichotoma (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 38. Outgoing r'ship FOUND_IN to/from Iris Florentina (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Iris Germanica (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Iris Halophila (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Iris Hoogiana (Plant) Rel Props:Reference:
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  • 44. Outgoing r'ship FOUND_IN to/from Iris Kashmiriana (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Iris Kemaonensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Iris Kemaonesis (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Iris Milesii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 49. Outgoing r'ship FOUND_IN to/from Iris Nepalensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Iris Pallasii (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Iris Potaninii (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Iris Pseudacorus (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Iris Sanguinea (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Iris Spuria (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Iris Tingitana (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Iris Unguicularis (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Iris Versicolor (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Mangifera Domestica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Nandina Domestica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Sempervivum Tectorum (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Sorbus Domestica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:
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