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dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate

PubChem CID: 16126804

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Compound Synonyms CHEBI:38471, 95507-03-2, dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate, AZADIRACHTIN-B, CHEMBL2288846, Q27104447
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 215.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32
Np Classifier Class Limonoids
Deep Smiles C/C=C/C=O)O[C@@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))C
Heavy Atom Count 51.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14R,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.6
Gsk 4 400 Rule False
Molecular Formula C35H44O16
Scaffold Graph Node Bond Level C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32
Prediction Swissadme 0.0
Inchi Key FTNJWQUOZFUQQJ-UZTPERQESA-N
Silicos It Class Soluble
Fcsp3 0.7714285714285715
Rotatable Bond Count 10.0
Synonyms 3-tigloylazadirachlol, azadirachtin b
Esol Class Moderately soluble
Functional Groups C/C=C(C)C(=O)OC, CC(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@]1(C)C
Compound Name dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate
Prediction Hob Swissadme 0.0
Exact Mass 720.263
Formal Charge 0.0
Monoisotopic Mass 720.263
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 720.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -4.335170200000002
Inchi InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Indica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Acalypha Indica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Acypha Indica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aeginetia Indica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aeschynomene Indica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aesculus Indica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Agrostistachys Indica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Alocasia Indica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ampelocissus Indica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aristolochia Indica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Indica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Atista Indica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 16. Outgoing r'ship FOUND_IN to/from Baccharis Indica (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Balanophora Indica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Bassia Indica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Bignonia Indica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cadaba Indica (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Calosanthes Indica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Canna Indica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Caralluma Indica (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Castanopsis Indica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Centranthera Indica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Cephalandra Indica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Citrus Indica (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Clausena Indica (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Coccinia Indica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Cryptolepis Indica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Dalechampia Indica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Daucus Sativus (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Derris Indica (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Desmanthus Virgatus (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Dillenia Indica (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Dorstenia Indica (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Drimia Indica (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Drosera Indica (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Duchesnea Indica (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Elaeagnus Indica (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Eleusine Indica (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Erythirna Indica (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Euphorbia Indica (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Fagonia Indica (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Ficus Indica (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Flacourtia Indica (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Flagellaria Indica (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Fragaria Indica (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Fumaria Indica (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Garcinia Indica (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Iphigenia Indica (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Ipomoea Indica (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Juniperus Indica (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Kochia Indica (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Lactuca Indica (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Lantana Indica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Leea Indica (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Leucas Indica (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Limnophila Indica (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Lindenbergia Indica (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Macaranga Indica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Madhuca Indica (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Maesa Indica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Melia Azadirachta (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Melia Composita (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Melia Dubia (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Melilotus Indica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Melothria Indica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Mimusops Indica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Nymphoides Indica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Pavetta Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Periploca Indica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Perotis Indica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Phyllanthus Virgatus (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Pluchea Indica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Plumbago Indica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Pouzolzia Indica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Quassia Indica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Quisqualis Indica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Reinwardtia Indica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Reissantia Indica (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Rhamnus Virgatus (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Rorippa Indica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Rotala Indica (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Sacciolepis Indica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Saraca Indica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Scilla Indica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Scutellaria Indica (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Scutia Indica (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Shirakiopsis Indica (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Silene Indica (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Sinocrassula Indica (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Stachytarpheta Indica (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Tetracera Indica (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Tylophora Indica (Plant) Rel Props:Reference:
  • 113. Outgoing r'ship FOUND_IN to/from Vateria Indica (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Vicoa Indica (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Waltheria Indica (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Wikstroemia Indica (Plant) Rel Props:Reference:
  • 118. Outgoing r'ship FOUND_IN to/from Xyris Indica (Plant) Rel Props:Reference:
  • 119. Outgoing r'ship FOUND_IN to/from Zanonia Indica (Plant) Rel Props:Reference:
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