NP-MRD: Showing NP-Card for 1-epidechloroacutumine (NP0028294)

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Record Information

Version

2.0

Created at

2021-06-19 20:13:31 UTC

Updated at

2021-06-29 23:54:59 UTC

NP-MRD ID

NP0028294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-epidechloroacutumine

Provided By

JEOL Database JEOL Logo

Description

1-epidechloroacutumine is found in Menispermum dauricum. 1-epidechloroacutumine was first documented in 2002 (Yu, B.-W., et al.). Based on a literature review very few articles have been published on (1S,1'S,5R,6'S)-5-hydroxy-2',3',4-trimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0¹,⁶]Dodecane]-2',3-diene-2,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100373D          

 51 54  0  0  0  0            999 V2000
    3.3732   -3.8815    4.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -3.8204    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.5879    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.4133    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4392    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.7597    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1089    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -1.1176    2.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3432    0.2824    1.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8643    0.5870    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6311    2.0932    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.8533    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    4.2713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    2.5689   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    3.9118   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    4.3471   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.5553   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.7088   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.3818   -0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3977   -0.3512    0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0604   -1.3105   -1.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5856   -1.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8793   -0.0185   -0.5810 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0044    0.8167   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -2.5084    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148   -2.6767    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.5773    5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.2676    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.9203    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.1545    4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -1.2998    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.8755    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.3308    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.0042    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    4.6479   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    4.6435    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.6465    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    4.1180   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    3.9208   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.4352   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7899    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.2897   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5702   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2541   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2848   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.1789   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.1965   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6620   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.2220   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.3031    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.5052    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7 20  1  0  0  0  0
 25  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 20 19  1  6  0  0  0
 14 15  1  0  0  0  0
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 20 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 19 17  1  0  0  0  0
 25 26  1  0  0  0  0
  7 25  1  0  0  0  0
 20 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 22  1  0  0  0  0
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  7  5  1  1  0  0  0
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 23 24  1  0  0  0  0
 25 50  1  1  0  0  0
  4 30  1  0  0  0  0
 19 41  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 26 51  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.3732   -3.8815    4.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -3.8204    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.5879    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.4133    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4392    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.7597    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1089    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -1.1176    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.2824    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.5870    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6103    2.8533    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    4.2713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    2.5689   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    3.9118   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    4.3471   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.5553   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.7088   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.3818   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.3512    0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0604   -1.3105   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5856   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.0185   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    0.8167   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -2.5084    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148   -2.6767    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.5773    5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.2676    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.9203    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.1545    4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -1.2998    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.8755    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.3308    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.0042    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3925    4.6435    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3227    4.1180   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    3.9208   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.4352   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7899    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.2897   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5702   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2541   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8058    0.1789   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.1965   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6620   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4739   -3.3031    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.5052    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 20  1  0
 25  3  1  0
  5  6  2  0
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 17 18  2  0
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M  END


  Mrv1652306202100373D          

 51 54  0  0  0  0            999 V2000
    3.3732   -3.8815    4.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -3.8204    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.5879    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.4133    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4392    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.7597    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1089    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -1.1176    2.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3432    0.2824    1.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8643    0.5870    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6311    2.0932    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.8533    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    4.2713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    2.5689   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    3.9118   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    4.3471   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.5553   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6642    0.3818   -0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3977   -0.3512    0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0604   -1.3105   -1.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5856   -1.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8793   -0.0185   -0.5810 N   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4325    0.3308    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5275    3.9208   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.4352   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7899    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.2897   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5702   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2541   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2848   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.1789   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.1965   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6620   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.2220   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.3031    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.5052    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7 20  1  0  0  0  0
 25  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 20 19  1  6  0  0  0
 14 15  1  0  0  0  0
 17 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  1  0  0  0
 12 13  1  0  0  0  0
 20 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 19 17  1  0  0  0  0
 25 26  1  0  0  0  0
  7 25  1  0  0  0  0
 20 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
  7  5  1  1  0  0  0
  9  8  1  0  0  0  0
 23 24  1  0  0  0  0
 25 50  1  1  0  0  0
  4 30  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 26 51  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(OC([H])([H])[H])=C([H])C(=O)[C@]11C([H])([H])C([H])([H])[C@]23N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])C(=O)C(OC([H])([H])[H])=C3OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17-,18+,19+/m0/s1

> <INCHI_KEY>
BUBCJFLNVLBOBA-GDAAHCPNSA-N

> <FORMULA>
C19H25NO6

> <MOLECULAR_WEIGHT>
363.41

> <EXACT_MASS>
363.168187529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50570661148104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,5R,6'S)-5-hydroxy-2',3',4-trimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0^{1,6}]dodecane]-2',3-diene-2,4'-dione

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.6809879706666663

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.992011936391766

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.236552509888401

> <JCHEM_PKA_STRONGEST_BASIC>
7.111055269463779

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
96.65819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,5R,6'S)-5-hydroxy-2',3',4-trimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0^{1,6}]dodecane]-2',3-diene-2,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.3732   -3.8815    4.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -3.8204    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.5879    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.4133    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4392    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.7597    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1089    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -1.1176    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.2824    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.5870    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6311    2.0932    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.8533    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    4.2713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    2.5689   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    3.9118   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    4.3471   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.5553   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.7088   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.3818   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.3512    0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0604   -1.3105   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5856   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.0185   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    0.8167   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -2.5084    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148   -2.6767    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.5773    5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.2676    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.9203    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.1545    4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -1.2998    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.8755    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.3308    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.0042    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    4.6479   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    4.6435    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.6465    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    4.1180   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    3.9208   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.4352   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7899    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.2897   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5702   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2541   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2848   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.1789   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.1965   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6620   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.2220   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.3031    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.5052    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 20  1  0
 25  3  1  0
  5  6  2  0
  3  4  2  0
 17 18  2  0
 20 19  1  6
 14 15  1  0
 17 14  1  0
 15 16  1  0
 14 11  2  0
 11 12  1  0
 10 11  1  1
 12 13  1  0
 20 10  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
 19 17  1  0
 25 26  1  0
  7 25  1  0
 20 21  1  0
 10 23  1  0
 10  9  1  0
 23 22  1  0
 22 21  1  0
  7  5  1  1
  9  8  1  0
 23 24  1  0
 25 50  1  1
  4 30  1  0
 19 41  1  0
 19 42  1  0
  9 33  1  0
  9 34  1  0
  8 31  1  0
  8 32  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 51  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.373  -3.882   4.199  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.553  -3.820   3.035  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.054  -2.588   2.708  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.244  -1.413   3.315  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.486  -0.439   2.518  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.556   0.760   2.749  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.586  -1.109   1.480  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.827  -1.118   2.091  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.343   0.282   1.772  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.864   0.587   0.327  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.631   2.093   0.101  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.610   2.853   0.726  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.562   4.271   0.696  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.397   2.569  -0.641  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.554   3.912  -0.935  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.907   4.347  -1.028  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   1.555  -1.219  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.857   1.709  -2.320  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.664   0.382  -0.342  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.398  -0.351   0.125  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.060  -1.311  -1.018  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.184  -0.586  -1.722  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.879  -0.019  -0.581  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.004   0.817  -0.974  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.227  -2.508   1.456  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.115  -2.677   0.357  0.00  0.00           O+0
HETATM   27  H   UNK     0       2.812  -3.577   5.089  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.271  -3.268   4.076  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.688  -4.920   4.335  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.815  -1.155   4.187  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.841  -1.300   3.171  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.461  -1.876   1.615  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.433   0.331   1.888  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.931   1.004   2.488  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.709   4.648  -0.321  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.393   4.644   1.304  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.636   4.646   1.143  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.323   4.118  -2.013  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.527   3.921  -0.232  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.915   5.435  -0.912  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.265   0.790   0.474  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.336  -0.290  -0.889  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.739  -1.570  -1.720  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.450  -2.254  -0.616  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.810  -1.285  -2.286  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.806   0.179  -2.410  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.542   1.196  -0.099  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.708   1.662  -1.605  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.729   0.222  -1.542  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.474  -3.303   1.422  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.602  -3.505   0.525  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   25    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    6    4    7                                                  
CONECT    6    5                                                            
CONECT    7    8   20   25    5                                             
CONECT    8    7    9   31   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10   11   20   23    9                                             
CONECT   11   14   12   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   35   36   37                                             
CONECT   14   15   17   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   38   39   40                                             
CONECT   17   18   14   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17   41   42                                             
CONECT   20    7   19   10   21                                             
CONECT   21   20   22   43   44                                             
CONECT   22   23   21   45   46                                             
CONECT   23   10   22   24                                                  
CONECT   24   23   47   48   49                                             
CONECT   25    3   26    7   50                                             
CONECT   26   25   51                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    3.3732   -3.8815    4.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -3.8204    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.5879    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.4133    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4392    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.7597    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1089    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -1.1176    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.2824    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.5870    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6311    2.0932    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.8533    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    4.2713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    2.5689   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    3.9118   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    4.3471   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.5553   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.7088   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.3818   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.3512    0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0604   -1.3105   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5856   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.0185   -0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    0.8167   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -2.5084    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1148   -2.6767    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.5773    5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -3.2676    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -4.9203    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.1545    4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -1.2998    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.8755    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.3308    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.0042    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    4.6479   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    4.6435    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.6465    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    4.1180   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    3.9208   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    5.4352   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.7899    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.2897   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.5702   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2541   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2848   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.1789   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.1965   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.6620   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.2220   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.3031    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.5052    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 20  1  0
 25  3  1  0
  5  6  2  0
  3  4  2  0
 17 18  2  0
 20 19  1  6
 14 15  1  0
 17 14  1  0
 15 16  1  0
 14 11  2  0
 11 12  1  0
 10 11  1  1
 12 13  1  0
 20 10  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
 19 17  1  0
 25 26  1  0
  7 25  1  0
 20 21  1  0
 10 23  1  0
 10  9  1  0
 23 22  1  0
 22 21  1  0
  7  5  1  1
  9  8  1  0
 23 24  1  0
 25 50  1  1
  4 30  1  0
 19 41  1  0
 19 42  1  0
  9 33  1  0
  9 34  1  0
  8 31  1  0
  8 32  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 51  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₆

Average Mass

363.4100 Da

Monoisotopic Mass

363.16819 Da

IUPAC Name

(1S,1'S,5R,6'S)-5-hydroxy-2',3',4-trimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0^{1,6}]dodecane]-2',3-diene-2,4'-dione

Traditional Name

(1S,1'S,5R,6'S)-5-hydroxy-2',3',4-trimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0^{1,6}]dodecane]-2',3-diene-2,4'-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(OC([H])([H])[H])=C([H])C(=O)[C@]11C([H])([H])C([H])([H])[C@]23N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])C(=O)C(OC([H])([H])[H])=C3OC([H])([H])[H]

InChI Identifier

InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17-,18+,19+/m0/s1

InChI Key

BUBCJFLNVLBOBA-GDAAHCPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Menispermum dauricum	JEOL database	Yu, B.-W., et al, Phytochemistry 61, 439 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acutumine and related alkaloids. These are alkaloids with a structure based on the tricyclic acutumine skeleton, which contains an indoline moiety and two cyclopentene rings.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Acutumine and related alkaloids

Sub Class

Not Available

Direct Parent

Acutumine and related alkaloids

Alternative Parents

Substituents

Acutumine skeketon
Indole or derivatives
Cyclohexenone
N-alkylpyrrolidine
Pyrrolidine
Vinylogous ester
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.42	ALOGPS
logP	-0.68	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.66 m³·mol⁻¹	ChemAxon
Polarizability	37.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9090704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10915450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, B.-W., et al. (2002). Yu, B.-W., et al, Phytochemistry 61, 439 (2002). Phytochem..

Showing NP-Card for 1-epidechloroacutumine (NP0028294)

MOL for NP0028294 (1-epidechloroacutumine)

3D MOL for NP0028294 (1-epidechloroacutumine)

3D SDF for NP0028294 (1-epidechloroacutumine)

3D-SDF for NP0028294 (1-epidechloroacutumine)

PDB for NP0028294 (1-epidechloroacutumine)

3D PDB for NP0028294 (1-epidechloroacutumine)

SMILES for NP0028294 (1-epidechloroacutumine)

INCHI for NP0028294 (1-epidechloroacutumine)

Structure for NP0028294 (1-epidechloroacutumine)

3D Structure for NP0028294 (1-epidechloroacutumine)