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7-Deacetyl-17-epinimolicinol

PubChem CID: 52952113

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Compound Synonyms 7-Deacetyl-17-epinimolicinol, CHEBI:67299, 1281766-59-3, CHEMBL1774407, DTXSID801099452, Q27135757, (1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(3-Furanyl)-5,6,6a,10a,10b,11,12,12a-octahydro-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-1H-phenanthro[2,1-c]pyran-3,8(4bH,7H)-dione, (1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10a,10b,11,12,12a-octahydro-1H-naphtho[2,1-f]isochromene-3,8(4bH,7H)-dione
Topological Polar Surface Area 97.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 935.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id n.a.
Iupac Name (1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C26H32O6
Prediction Swissadme 1.0
Inchi Key KBHQRXUIHKRZTP-GRSHXKAVSA-N
Fcsp3 0.6153846153846154
Logs -4.501
Rotatable Bond Count 1.0
Logd 1.635
Compound Name 7-Deacetyl-17-epinimolicinol
Prediction Hob Swissadme 0.0
Exact Mass 440.22
Formal Charge 0.0
Monoisotopic Mass 440.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 440.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.687348200000001
Inchi InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1
Smiles C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)O[C@]2(C5=COC=C5)O)C)O)(C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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  • 15. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 67. Outgoing r'ship FOUND_IN to/from Melia Azadirachta (Plant) Rel Props:Reference:
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  • 75. Outgoing r'ship FOUND_IN to/from Periploca Indica (Plant) Rel Props:Reference:
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  • 81. Outgoing r'ship FOUND_IN to/from Plumbago Indica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Pouzolzia Indica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Quassia Indica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Quisqualis Indica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Reinwardtia Indica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Reissantia Indica (Plant) Rel Props:Reference:
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  • 89. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Rotala Indica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Sacciolepis Indica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Saraca Indica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Scilla Indica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Scutellaria Indica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Scutia Indica (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Shirakiopsis Indica (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Silene Indica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Sinocrassula Indica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Stachytarpheta Indica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Tetracera Indica (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Tylophora Indica (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Vateria Indica (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Vicoa Indica (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Waltheria Indica (Plant) Rel Props:Reference:
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  • 111. Outgoing r'ship FOUND_IN to/from Xyris Indica (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Zanonia Indica (Plant) Rel Props:Reference:
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