NP-MRD: Showing NP-Card for (-)-1,3,4-dehydrocepharanthine (NP0043398)

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Record Information

Version

2.0

Created at

2021-06-21 00:49:04 UTC

Updated at

2021-06-30 00:19:03 UTC

NP-MRD ID

NP0043398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-1,3,4-dehydrocepharanthine

Provided By

JEOL Database JEOL Logo

Description

(14R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]Nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),27,29,31,34,37-tetradecaene belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. (-)-1,3,4-dehydrocepharanthine is found in Stephania epigaea. (-)-1,3,4-dehydrocepharanthine was first documented in 2013 (Lv, J. -J., et al.). Based on a literature review very few articles have been published on (14R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]Nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),27,29,31,34,37-tetradecaene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

 76 83  0  0  0  0            999 V2000
    0.5260    7.7781    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    6.8996   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    5.9384   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    5.7141   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    4.6781   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.8642   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    4.1194   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    5.1096   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.2806   -2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.2007   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.5963   -3.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4996   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0139   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6555   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7440   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8481   -1.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4487   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1445   -1.2714   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.3471   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0686   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -2.7082   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.6908   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.9755   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1126   -0.1572   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.7296   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.7016   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.5885   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.5153   -1.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.5582   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -0.3443   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4633   -1.1090   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.8921    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.9471    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    2.7102   -2.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0027   -1.5043   -4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.5347   -5.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1853   -3.2996   -5.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -2.8078   -2.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8353   -1.8601   -1.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2235   -0.2716 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3325   -2.1812    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    8.3456   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    7.2331    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    8.4945    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    6.3133    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    4.5016   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2613    1.2232   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.1500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.8974   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4404   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5358   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -1.0822    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8972    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -2.5551    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -3.6404    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.5067    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.1091   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2950   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.2157   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -2.0692   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -3.7901   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.9400   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.0789   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.3986   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.6593    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -2.7038    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.9341    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 27 28  2  0  0  0  0
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 10 11  2  0  0  0  0
 37  6  1  0  0  0  0
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  6  5  1  0  0  0  0
 21 40  1  0  0  0  0
  5  4  2  0  0  0  0
 40 39  1  0  0  0  0
  4  3  1  0  0  0  0
 39 38  1  0  0  0  0
  3  8  2  0  0  0  0
 38 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  2  0  0  0  0
 34 35  1  0  0  0  0
 27 26  1  0  0  0  0
 35 36  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 26 25  2  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 34  1  0  0  0  0
 17 16  1  0  0  0  0
 13 16  1  0  0  0  0
 19 18  1  0  0  0  0
 23 18  2  0  0  0  0
 34 33  2  0  0  0  0
 33 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 14  1  0  0  0  0
 19 41  1  0  0  0  0
 18 17  1  0  0  0  0
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 43 42  1  0  0  0  0
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 19 20  2  0  0  0  0
 43 44  1  0  0  0  0
 20 21  1  0  0  0  0
 17 57  1  1  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 20 58  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 26 59  1  0  0  0  0
 33 62  1  0  0  0  0
 31 61  1  0  0  0  0
 30 60  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
  5 49  1  0  0  0  0
  4 48  1  0  0  0  0
  7 50  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
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 42 72  1  0  0  0  0
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 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
M  END

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
    0.5260    7.7781    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    6.8996   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    5.9384   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    5.7141   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    4.6781   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.8642   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    4.1194   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    5.1096   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.2806   -2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.2007   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.5963   -3.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4996   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0139   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6555   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7440   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8481   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4487   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1445   -1.2714   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.3471   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0686   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -2.7082   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.6908   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.9755   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.0526   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1572   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0952   -0.3443   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.2788   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.1706    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.1090   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.8921    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.9471    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    2.7102   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.5043   -4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.5347   -5.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -3.2996   -5.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -2.8078   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -1.8601   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2235   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.1812    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    8.3456   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    7.2331    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1206   -0.1500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.8974   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4404   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5358   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -1.0822    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8972    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -2.5551    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -3.6404    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.5067    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.1091   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2950   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.2157   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -2.0692   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -3.7901   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.9400   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.0789   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.3986   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.6593    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -2.7038    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.9341    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 11 12  1  0
 14 15  2  0
 27 28  2  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 15 10  1  0
 28 37  1  0
 10 11  2  0
 37  6  1  0
 10  9  1  0
  6  5  1  0
 21 40  1  0
  5  4  2  0
 40 39  1  0
  4  3  1  0
 39 38  1  0
  3  8  2  0
 38 22  1  0
  8  7  1  0
  7  6  2  0
 12 13  2  0
 34 35  1  0
 27 26  1  0
 35 36  1  0
 25 24  1  0
  3  2  1  0
  8  9  1  0
 26 25  2  0
  2  1  1  0
 22 23  1  0
 23 24  1  0
 25 34  1  0
 17 16  1  0
 13 16  1  0
 19 18  1  0
 23 18  2  0
 34 33  2  0
 33 32  1  0
 27 32  1  0
 13 14  1  0
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 18 17  1  0
 17 43  1  0
 43 42  1  0
 42 41  1  0
 19 20  2  0
 43 44  1  0
 20 21  1  0
 17 57  1  1
 11 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 20 58  1  0
 39 68  1  0
 39 69  1  0
 26 59  1  0
 33 62  1  0
 31 61  1  0
 30 60  1  0
 37 66  1  0
 37 67  1  0
  5 49  1  0
  4 48  1  0
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 36 63  1  0
 36 64  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
 16 55  1  0
 16 56  1  0
 42 72  1  0
 42 73  1  0
 41 70  1  0
 41 71  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
M  END


  Mrv1652306212102493D          

 76 83  0  0  0  0            999 V2000
    0.5260    7.7781    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    6.8996   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    5.9384   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    5.7141   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    4.6781   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.8642   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    4.1194   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    5.1096   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.2806   -2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.2007   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.5963   -3.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4996   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0139   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6555   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7440   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8481   -1.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4487   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1445   -1.2714   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.3471   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0686   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -2.7082   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.6908   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.9755   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.0526   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1572   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.7296   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.7016   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.5885   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.5153   -1.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.5582   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -0.3443   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.2788   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.1706    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.1090   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.8921    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -2.9471    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    2.7102   -2.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0027   -1.5043   -4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.5347   -5.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1853   -3.2996   -5.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -2.8078   -2.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8353   -1.8601   -1.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2235   -0.2716 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3325   -2.1812    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    8.3456   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    7.2331    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    8.4945    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    6.3133    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    4.5016   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    3.5268   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.9704   -4.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0290   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    2.3116    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    4.2342   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    0.6154   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    1.2232   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.1500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.8974   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4404   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5358   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -1.0822    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8972    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -2.5551    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -3.6404    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.5067    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.1091   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2950   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.2157   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -2.0692   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -3.7901   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.9400   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.0789   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.3986   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.6593    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -2.7038    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.9341    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 27 28  2  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
 30 29  2  0  0  0  0
 29 28  1  0  0  0  0
 15 10  1  0  0  0  0
 28 37  1  0  0  0  0
 10 11  2  0  0  0  0
 37  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 21 40  1  0  0  0  0
  5  4  2  0  0  0  0
 40 39  1  0  0  0  0
  4  3  1  0  0  0  0
 39 38  1  0  0  0  0
  3  8  2  0  0  0  0
 38 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  2  0  0  0  0
 34 35  1  0  0  0  0
 27 26  1  0  0  0  0
 35 36  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 26 25  2  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 34  1  0  0  0  0
 17 16  1  0  0  0  0
 13 16  1  0  0  0  0
 19 18  1  0  0  0  0
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 34 33  2  0  0  0  0
 33 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 14  1  0  0  0  0
 19 41  1  0  0  0  0
 18 17  1  0  0  0  0
 17 43  1  0  0  0  0
 43 42  1  0  0  0  0
 42 41  1  0  0  0  0
 19 20  2  0  0  0  0
 43 44  1  0  0  0  0
 20 21  1  0  0  0  0
 17 57  1  1  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 20 58  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 26 59  1  0  0  0  0
 33 62  1  0  0  0  0
 31 61  1  0  0  0  0
 30 60  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
  5 49  1  0  0  0  0
  4 48  1  0  0  0  0
  7 50  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC2=C3C([H])=C(OC4=C5C(=C([H])C6=C4OC([H])([H])O6)C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]5([H])C([H])([H])C4=C([H])C([H])=C(OC5=C(OC([H])([H])[H])C([H])=C([H])C(=C5[H])C2([H])[H])C([H])=C4[H])C(OC([H])([H])[H])=C([H])C3=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H32N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-10,12,16-19,28H,11,13-15,20H2,1-3H3/t28-/m1/s1

> <INCHI_KEY>
JODMXLDHEGDZDL-MUUNZHRXSA-N

> <FORMULA>
C36H32N2O6

> <MOLECULAR_WEIGHT>
588.66

> <EXACT_MASS>
588.226036758

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.88773131254794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3(39),4(8),9,16,18,21,23,25(36),27(35),28,30,32,37-tetradecaene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.100166286333332

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.725160077537379

> <JCHEM_POLAR_SURFACE_AREA>
71.51

> <JCHEM_REFRACTIVITY>
165.6717

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3(39),4(8),9,16,18,21,23,25(36),27(35),28,30,32,37-tetradecaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
    0.5260    7.7781    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    6.8996   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    5.9384   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    5.7141   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    4.6781   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.8642   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    4.1194   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    5.1096   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.2806   -2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.2007   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.5963   -3.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4996   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0139   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6555   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7440   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8481   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4487   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1445   -1.2714   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.3471   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0686   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -2.7082   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.6908   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.9755   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.0526   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1572   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.7296   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.7016   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.5885   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.5153   -1.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.5582   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -0.3443   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8353   -1.8601   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2235   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3714    8.3456   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    7.2331    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    8.4945    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    6.3133    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    4.5016   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    3.5268   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.9704   -4.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0882    2.3116    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    4.2342   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7203    1.4404   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5358   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -1.0822    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8972    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -2.5551    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -3.6404    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.5067    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.1091   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2950   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.2157   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -2.0692   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -3.7901   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.9400   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.0789   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.3986   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.6593    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -2.7038    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.9341    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 11 12  1  0
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 28 37  1  0
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 37  6  1  0
 10  9  1  0
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 34 35  1  0
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 26 25  2  0
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  1 45  1  0
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 16 55  1  0
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 44 74  1  0
 44 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.526   7.778   0.345  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.016   6.900  -0.631  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.816   5.938  -1.141  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.134   5.714  -0.733  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.890   4.678  -1.300  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.352   3.864  -2.305  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.049   4.119  -2.744  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.273   5.110  -2.131  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.040   5.281  -2.527  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.860   4.201  -2.269  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.510   3.596  -3.344  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.348   2.500  -3.123  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.559   2.014  -1.823  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.925   2.656  -0.748  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.078   3.744  -0.969  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.495   0.848  -1.577  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.854  -0.449  -0.987  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.144  -1.271  -2.065  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.820  -2.347  -2.706  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.192  -3.069  -3.735  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.914  -2.708  -4.099  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.235  -1.691  -3.472  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.814  -0.976  -2.436  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.179   0.053  -1.785  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.113  -0.157  -1.358  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.064   0.730  -1.868  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.408   0.702  -1.446  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.420   1.589  -1.894  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.709   1.515  -1.459  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.013   0.558  -0.563  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.095  -0.344  -0.059  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.769  -0.279  -0.496  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.799  -1.171   0.013  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.463  -1.109  -0.397  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.545  -1.892   0.096  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.189  -2.947   0.977  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.146   2.710  -2.881  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.003  -1.504  -4.011  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.033  -2.535  -5.014  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.185  -3.300  -5.084  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.174  -2.808  -2.224  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.835  -1.860  -1.219  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.911  -1.224  -0.272  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.332  -2.181   0.671  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.371   8.346  -0.058  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.810   7.233   1.251  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.254   8.495   0.620  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.603   6.313   0.040  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.904   4.502  -0.943  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.610   3.527  -3.543  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.357   3.970  -4.352  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.838   2.029  -3.972  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.088   2.312   0.271  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.598   4.234  -0.127  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.029   0.615  -2.508  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.261   1.223  -0.883  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.121  -0.150  -0.227  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.688  -3.897  -4.229  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.720   1.440  -2.609  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.051   0.536  -0.244  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.417  -1.082   0.668  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.113  -1.897   0.756  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.214  -2.555   1.916  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.514  -3.640   0.502  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.099  -3.507   1.213  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.099   3.109  -3.252  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.648   2.295  -3.766  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.863  -3.216  -4.794  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.211  -2.069  -5.990  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.043  -3.790  -1.752  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.844  -2.940  -3.082  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.373  -1.079  -1.770  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.621  -2.399  -0.674  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.732  -1.659   1.425  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.126  -2.704   1.216  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.696  -2.934   0.194  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    5    3   48                                                  
CONECT    5    6    4   49                                                  
CONECT    6   37    5    7                                                  
CONECT    7    8    6   50                                                  
CONECT    8    3    7    9                                                  
CONECT    9   10    8                                                       
CONECT   10   15   11    9                                                  
CONECT   11   12   10   51                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   16   14                                                  
CONECT   14   15   13   53                                                  
CONECT   15   14   10   54                                                  
CONECT   16   17   13   55   56                                             
CONECT   17   16   18   43   57                                             
CONECT   18   19   23   17                                                  
CONECT   19   18   41   20                                                  
CONECT   20   19   21   58                                                  
CONECT   21   22   40   20                                                  
CONECT   22   21   38   23                                                  
CONECT   23   22   24   18                                                  
CONECT   24   25   23                                                       
CONECT   25   24   26   34                                                  
CONECT   26   27   25   59                                                  
CONECT   27   28   26   32                                                  
CONECT   28   27   29   37                                                  
CONECT   29   30   28                                                       
CONECT   30   31   29   60                                                  
CONECT   31   32   30   61                                                  
CONECT   32   31   33   27                                                  
CONECT   33   34   32   62                                                  
CONECT   34   35   25   33                                                  
CONECT   35   34   36                                                       
CONECT   36   35   63   64   65                                             
CONECT   37   28    6   66   67                                             
CONECT   38   39   22                                                       
CONECT   39   40   38   68   69                                             
CONECT   40   21   39                                                       
CONECT   41   19   42   70   71                                             
CONECT   42   43   41   72   73                                             
CONECT   43   17   42   44                                                  
CONECT   44   43   74   75   76                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   26                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   37                                                            
CONECT   68   39                                                            
CONECT   69   39                                                            
CONECT   70   41                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   42                                                            
CONECT   74   44                                                            
CONECT   75   44                                                            
CONECT   76   44                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

RDKit          3D

76 83  0  0  0  0  0  0  0  0999 V2000
    0.5260    7.7781    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    6.8996   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    5.9384   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    5.7141   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    4.6781   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.8642   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    4.1194   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    5.1096   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    5.2806   -2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    4.2007   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.5963   -3.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4996   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0139   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6555   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7440   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8481   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4487   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1445   -1.2714   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -2.3471   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.0686   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -2.7082   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.6908   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.9755   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.0526   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1572   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.7296   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.7016   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.5885   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9113   -1.2235   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.1812    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    8.3456   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2541    8.4945    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    6.3133    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    4.5016   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    3.5268   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.9704   -4.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0290   -3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    2.3116    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    4.2342   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    0.6154   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    1.2232   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.1500   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.8974   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4404   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5358   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -1.0822    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.8972    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -2.5551    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -3.6404    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.5067    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    3.1091   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2950   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -3.2157   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -2.0692   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -3.7901   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.9400   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.0789   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.3986   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.6593    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -2.7038    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.9341    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂N₂O₆

Average Mass

588.6600 Da

Monoisotopic Mass

588.22604 Da

IUPAC Name

(14R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3(39),4(8),9,16,18,21,23,25(36),27(35),28,30,32,37-tetradecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=NC2=C3C([H])=C(OC4=C5C(=C([H])C6=C4OC([H])([H])O6)C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]5([H])C([H])([H])C4=C([H])C([H])=C(OC5=C(OC([H])([H])[H])C([H])=C([H])C(=C5[H])C2([H])[H])C([H])=C4[H])C(OC([H])([H])[H])=C([H])C3=C1[H]

InChI Identifier

InChI=1S/C36H32N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-10,12,16-19,28H,11,13-15,20H2,1-3H3/t28-/m1/s1

InChI Key

JODMXLDHEGDZDL-MUUNZHRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Stephania epigaea	JEOL database	Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Isoquinoline
Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
Aralkylamine
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Acetal
Azacycle
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.35	ALOGPS
logP	6.1	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	165.67 m³·mol⁻¹	ChemAxon
Polarizability	62.89 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

29355855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71714022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lv, J. -J., et al. (2013). Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013). J. Nat. Prod..

Showing NP-Card for (-)-1,3,4-dehydrocepharanthine (NP0043398)

MOL for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

3D MOL for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

3D SDF for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

3D-SDF for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

PDB for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

3D PDB for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

SMILES for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

INCHI for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

Structure for NP0043398 ((-)-1,3,4-dehydrocepharanthine)

3D Structure for NP0043398 ((-)-1,3,4-dehydrocepharanthine)