NP-MRD: Showing NP-Card for nelumboferine (NP0040683)

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Record Information

Version

2.0

Created at

2021-06-20 22:46:47 UTC

Updated at

2021-06-30 00:14:44 UTC

NP-MRD ID

NP0040683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nelumboferine

Provided By

JEOL Database JEOL Logo

Description

nelumboferine is found in Nelumbo nucifera. nelumboferine was first documented in 2011 (Itoh, A., et al.). Based on a literature review very few articles have been published on 1beta-[3-[[1beta-(4-Hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

 84 89  0  0  0  0            999 V2000
    0.6434    4.9052    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    3.5946    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    3.0642   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    3.6647   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    3.0021   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.7264   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.1311   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7989   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.1899    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.9980   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746   -0.1195   -4.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4833   -1.3988   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1475   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -3.3526   -3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.8219   -2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -5.0360   -1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8198   -1.3734    5.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0153   -0.3077    4.0638 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.3962   -0.2580    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9863    1.0220    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1021   -1.8868   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3609    1.3846   -6.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9811    3.7176   -3.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5139   -1.2361    5.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.1639    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.1355    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.6314    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2135    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.6191    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0161    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2497    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7215    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.0667   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.7111   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0  0  0  0
 36 38  2  0  0  0  0
 14 13  2  0  0  0  0
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M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
    0.6434    4.9052    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    3.5946    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2055    3.0021   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.7264   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.1311   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7989   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5139   -1.2361    5.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.1639    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.1355    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.6314    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2135    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.6191    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0161    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2497    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7215    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.0667   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.7111   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.2012    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.3456   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    2.1667   -7.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8378   -6.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.7059   -6.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    2.2358   -4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    3.4961   -5.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    4.1315   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    4.5580   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 36 38  2  0
 14 13  2  0
 19 20  2  0
 13 12  1  0
 20 21  1  0
 12 40  2  0
 40 17  1  0
 32 33  1  0
 12 11  1  0
 22 23  1  0
 11 10  1  0
 10 41  1  0
 23 24  2  0
 22 21  2  0
 38 39  1  0
 10  6  1  0
 41 43  1  0
 43 44  1  0
 44  5  1  0
 39 33  2  0
 34 35  2  0
  6  5  2  0
 36 37  1  0
  5  4  1  0
  4  3  2  0
 22 27  1  0
  3  8  1  0
 21 31  1  0
  8  7  2  0
  7  6  1  0
 31 29  1  0
  8  9  1  0
 29 28  1  0
  3  2  1  0
 28 27  1  0
  2  1  1  0
 32 31  1  0
 15 16  1  0
 19 18  1  0
 24 25  1  0
 35 36  1  0
 29 30  1  0
 18 17  1  0
 41 42  1  0
 33 34  1  0
 25 26  1  0
 17 15  2  0
 31 69  1  6
 24 19  1  0
 10 51  1  6
 32 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 38 75  1  0
 39 76  1  0
 37 74  1  0
 20 57  1  0
 23 58  1  0
 28 64  1  0
 28 65  1  0
 27 62  1  0
 27 63  1  0
 14 55  1  0
 13 54  1  0
 40 77  1  0
 11 52  1  0
 11 53  1  0
 43 81  1  0
 43 82  1  0
 44 83  1  0
 44 84  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 16 56  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END


  Mrv1652306212100463D          

 84 89  0  0  0  0            999 V2000
    0.6434    4.9052    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    3.5946    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    3.0642   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    3.6647   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    3.0021   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.7264   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.1311   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7989   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.1899    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.9980   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746   -0.1195   -4.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4833   -1.3988   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1475   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -3.3526   -3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.8219   -2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -5.0360   -1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -3.0813   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -3.5720   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -3.3617    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -2.0686    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.8595    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.9770    3.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -4.2760    2.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -4.4776    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -5.6982    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -6.8522    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.7955    4.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8198   -1.3734    5.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0153   -0.3077    4.0638 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.3962   -0.2580    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.4387    2.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3443    0.0975    3.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2957    0.4405    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.3718    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.0819    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    1.0220    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.2633   -0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.8488    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.5588    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.8868   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.9817   -5.3690 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3609    1.3846   -6.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.8341   -5.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9811    3.7176   -3.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0512    5.6307    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    4.9268    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    5.1894    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    4.6551   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.1537   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.8359    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.5452   -4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.4325   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.2757   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -1.8092   -4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.9338   -3.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -5.2358   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.2173    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -5.1122    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -6.9247    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -6.8651    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -7.7309    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.4990    5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -3.0435    4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.2650    5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.2361    5.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.1639    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.1355    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.6314    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2135    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.6191    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0161    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2497    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7215    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.0667   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.7111   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.2012    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.3456   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    2.1667   -7.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8378   -6.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.7059   -6.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    2.2358   -4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    3.4961   -5.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    4.1315   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    4.5580   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 36 38  2  0  0  0  0
 14 13  2  0  0  0  0
 19 20  2  0  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 12 40  2  0  0  0  0
 40 17  1  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 10 41  1  0  0  0  0
 23 24  2  0  0  0  0
 22 21  2  0  0  0  0
 38 39  1  0  0  0  0
 10  6  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  5  1  0  0  0  0
 39 33  2  0  0  0  0
 34 35  2  0  0  0  0
  6  5  2  0  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 22 27  1  0  0  0  0
  3  8  1  0  0  0  0
 21 31  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 31 29  1  0  0  0  0
  8  9  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  1  0  0  0  0
 28 27  1  0  0  0  0
  2  1  1  0  0  0  0
 32 31  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 18 17  1  0  0  0  0
 41 42  1  0  0  0  0
 33 34  1  0  0  0  0
 25 26  1  0  0  0  0
 17 15  2  0  0  0  0
 31 69  1  6  0  0  0
 24 19  1  0  0  0  0
 10 51  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 37 74  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 14 55  1  0  0  0  0
 13 54  1  0  0  0  0
 40 77  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
  4 48  1  0  0  0  0
  7 49  1  0  0  0  0
  9 50  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 56  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

> <INCHI_KEY>
LGVYPRNEMBNCBW-LOYHVIPDSA-N

> <FORMULA>
C36H40N2O6

> <MOLECULAR_WEIGHT>
596.724

> <EXACT_MASS>
596.288637016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.8033689477046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.703096259603915

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.896814432223731

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82619580082682

> <JCHEM_PKA_STRONGEST_BASIC>
8.227395332440018

> <JCHEM_POLAR_SURFACE_AREA>
94.86

> <JCHEM_REFRACTIVITY>
172.94809999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
    0.6434    4.9052    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    3.5946    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    3.0642   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    3.6647   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    3.0021   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.7264   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.1311   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7989   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.1899    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.9980   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3443    0.0975    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.4405    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.3718    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.0819    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    1.0220    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.2633   -0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.8488    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.5588    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.8868   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.9817   -5.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.3846   -6.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.8341   -5.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    3.7176   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    5.6307    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    4.9268    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    5.1894    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    4.6551   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.1537   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.8359    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.5452   -4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.4325   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.2757   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -1.8092   -4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.9338   -3.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -5.2358   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.2173    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -5.1122    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -6.9247    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -6.8651    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -7.7309    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.4990    5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -3.0435    4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.2650    5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.2361    5.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.1639    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.1355    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.6314    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2135    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.6191    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0161    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2497    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7215    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.0667   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.7111   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.2012    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.3456   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    2.1667   -7.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8378   -6.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.7059   -6.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    2.2358   -4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    3.4961   -5.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    4.1315   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    4.5580   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 36 38  2  0
 14 13  2  0
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 29 28  1  0
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 33 34  1  0
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 26 59  1  0
 26 60  1  0
 26 61  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       0.643   4.905   0.971  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.128   3.595   0.702  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.818   3.064  -0.524  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.037   3.665  -1.509  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206   3.002  -2.728  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.348   1.726  -2.969  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.133   1.131  -1.970  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.356   1.799  -0.773  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.137   1.190   0.172  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.101   0.998  -4.294  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.975  -0.120  -4.112  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.483  -1.399  -3.464  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.554  -2.147  -4.046  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.972  -3.353  -3.476  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.352  -3.822  -2.325  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.749  -5.036  -1.841  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.666  -3.081  -1.724  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.335  -3.572  -0.628  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.716  -3.362   0.589  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.555  -2.069   1.092  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.050  -1.859   2.384  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.325  -2.977   3.152  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.179  -4.276   2.630  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.358  -4.478   1.357  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.535  -5.698   0.755  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.285  -6.852   1.548  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.966  -2.796   4.505  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.820  -1.373   5.058  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.015  -0.308   4.064  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.396  -0.258   3.580  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.047  -0.439   2.939  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.344   0.098   3.400  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.296   0.441   2.271  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.406  -0.372   2.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.248  -0.082   0.925  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.986   1.022   0.124  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.826   1.263  -0.924  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.899   1.849   0.384  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.058   1.559   1.459  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.102  -1.887  -2.303  0.00  0.00           C+0
HETATM   41  N   UNK     0      -0.201   1.982  -5.369  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.361   1.385  -6.689  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.335   2.834  -5.010  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.981   3.718  -3.809  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.051   5.631   0.259  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.451   4.927   0.976  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.987   5.189   1.970  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.383   4.655  -1.369  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.584   0.154  -2.120  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.191   1.836   0.903  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.061   0.545  -4.576  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.382  -0.433  -5.080  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.828   0.276  -3.545  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.034  -1.809  -4.961  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.763  -3.934  -3.940  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.175  -5.236  -1.074  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.850  -1.217   0.484  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.503  -5.112   3.241  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.775  -6.925   1.811  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.918  -6.865   2.442  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.539  -7.731   0.947  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.523  -3.499   5.220  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.031  -3.043   4.413  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.177  -1.265   5.503  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.514  -1.236   5.896  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.093  -0.164   4.421  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.686  -1.135   2.993  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.546   0.631   2.959  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.400   0.214   2.129  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.831  -0.619   4.074  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.208   1.016   3.988  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.610  -1.250   2.609  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.099  -0.722   0.710  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.524   2.067  -1.377  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.685   2.711  -0.238  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.202   2.201   1.655  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.928  -1.346  -1.847  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.341   2.167  -7.456  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.302   0.838  -6.802  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.469   0.706  -6.915  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.229   2.236  -4.792  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.602   3.496  -5.844  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.905   4.131  -3.387  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.366   4.558  -4.157  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   44    6    4                                                  
CONECT    6   10    5    7                                                  
CONECT    7    8    6   49                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   50                                                       
CONECT   10   11   41    6   51                                             
CONECT   11   12   10   52   53                                             
CONECT   12   13   40   11                                                  
CONECT   13   14   12   54                                                  
CONECT   14   15   13   55                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   56                                                       
CONECT   17   40   18   15                                                  
CONECT   18   19   17                                                       
CONECT   19   20   18   24                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   22   31                                                  
CONECT   22   23   21   27                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26                                                       
CONECT   26   25   59   60   61                                             
CONECT   27   22   28   62   63                                             
CONECT   28   29   27   64   65                                             
CONECT   29   31   28   30                                                  
CONECT   30   29   66   67   68                                             
CONECT   31   21   29   32   69                                             
CONECT   32   33   31   70   71                                             
CONECT   33   32   39   34                                                  
CONECT   34   35   33   72                                                  
CONECT   35   34   36   73                                                  
CONECT   36   38   37   35                                                  
CONECT   37   36   74                                                       
CONECT   38   36   39   75                                                  
CONECT   39   38   33   76                                                  
CONECT   40   12   17   77                                                  
CONECT   41   10   43   42                                                  
CONECT   42   41   78   79   80                                             
CONECT   43   41   44   81   82                                             
CONECT   44   43    5   83   84                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
1b-[3-[[1b-(4-Hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinol	Generator
1Β-[3-[[1β-(4-hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinol	Generator

Chemical Formula

C₃₆H₄₀N₂O₆

Average Mass

596.7240 Da

Monoisotopic Mass

596.28864 Da

IUPAC Name

(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H]

InChI Identifier

InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

InChI Key

LGVYPRNEMBNCBW-LOYHVIPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Nelumbo nucifera	JEOL database	Itoh, A., et al, Chem. Pharm. Bull. 59, 947 (2011)

Chemical Taxonomy

Classification

Not classified

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	5.13	ALOGPS
logP	5.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.95 m³·mol⁻¹	ChemAxon
Polarizability	64.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53493286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Itoh, A., et al. (2011). Itoh, A., et al, Chem. Pharm. Bull. 59, 947 (2011). Chem. Pharm. Bull..

Showing NP-Card for nelumboferine (NP0040683)

MOL for NP0040683 (nelumboferine)

3D MOL for NP0040683 (nelumboferine)

3D SDF for NP0040683 (nelumboferine)

3D-SDF for NP0040683 (nelumboferine)

PDB for NP0040683 (nelumboferine)

3D PDB for NP0040683 (nelumboferine)

SMILES for NP0040683 (nelumboferine)

INCHI for NP0040683 (nelumboferine)

Structure for NP0040683 (nelumboferine)

3D Structure for NP0040683 (nelumboferine)