NP-MRD: Showing NP-Card for nelumborine A (NP0040684)

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Record Information

Version

1.0

Created at

2021-06-20 22:46:49 UTC

Updated at

2021-06-30 00:14:44 UTC

NP-MRD ID

NP0040684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nelumborine A

Provided By

JEOL Database JEOL Logo

Description

nelumborine A is found in Nelumbo nucifera. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1R)-8-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

 84 89  0  0  0  0            999 V2000
    0.9035   -5.4588    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -4.7874    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.8884    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -3.6914   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7109   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9292   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1639    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -3.1216    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -3.2844    3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.8188   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1288    0.6078   -0.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9153    1.1952   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    2.2222   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3040    2.2702   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6748    3.6639    0.0569 N   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4268    5.3610   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
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M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
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   -1.9526   -2.7109   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9292   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1639    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3953    3.6254    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.0585    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4439    3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -1.4946    3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.9825    3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.3886    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.3610   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    5.3058    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    5.7031   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    3.7807   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    3.5990    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    1.3742    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.5968   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.0666    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -1.4735   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.8582   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.8419   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.4298   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -1.2954   -3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5768   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 41 43  1  0
 10 51  1  1
 43 44  1  0
 44  5  1  0
 28 29  1  0
 12 40  2  0
 29 30  2  0
 17 40  1  0
 30 31  1  0
  6  5  2  0
 31 32  2  0
 17 15  2  0
 32 34  1  0
  5  4  1  0
 34 35  2  0
 35 29  1  0
 12 11  1  0
 32 33  1  0
  4  3  2  0
 28 27  1  0
 13 14  2  0
  3  8  1  0
 21 19  2  0
 11 10  1  0
 19 18  1  0
 18 26  2  0
  8  7  2  0
 25 24  2  0
 24 21  1  0
 25 26  1  0
  7  6  1  0
 10 41  1  0
  8  9  1  0
  3  2  1  0
 25 39  1  0
 26 27  1  0
 27 36  1  0
 36 38  1  0
 38 39  1  0
 13 12  1  0
 21 22  1  0
  2  1  1  0
 36 37  1  0
 15 14  1  0
 22 23  1  0
 15 16  1  0
 27 62  1  6
 18 17  1  0
 10  6  1  0
 19 20  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
 42 78  1  0
 42 79  1  0
 42 80  1  0
 28 63  1  0
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 33 67  1  0
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 38 73  1  0
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 39 76  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 20 57  1  0
M  END


  Mrv1652306212100463D          

 84 89  0  0  0  0            999 V2000
    0.9035   -5.4588    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -4.7874    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.8884    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -3.6914   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7109   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9292   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1639    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -3.1216    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -3.2844    3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.8188   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1288    0.6078   -0.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9153    1.1952   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    2.2222   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    2.7575   -2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    2.2702   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    2.8568   -2.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.2450   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6806   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.5910   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -1.3327   -2.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.1372   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -2.3941   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -2.9754   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -0.3810   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    0.8970   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.4045   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    2.7525    0.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5099    2.6269    2.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3786    1.7706    2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    0.4021    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.3877    3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.1922    3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.5490    4.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    1.5446    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.3331    2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    3.6639    0.0569 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3981    5.0696    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.2626    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2933    1.7442    0.4778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6190    0.7282   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.8948   -1.8772 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1556   -1.8218   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -1.2429   -2.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1896   -2.5479   -2.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3539   -6.1285   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -6.0728    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -4.7472    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -4.2804   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -1.5850    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.0568    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.9605    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    1.2977   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.6327    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.5976   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.5467   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    2.5036   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.1463   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -3.9695   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -2.3885   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -3.1017   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -0.7464   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    3.1606    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    2.2364    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    3.6254    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.0585    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4439    3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -1.4946    3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.9825    3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.3886    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.3610   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    5.3058    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    5.7031   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    3.7807   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    3.5990    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    1.3742    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.5968   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.0666    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -1.4735   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.8582   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.8419   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.4298   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -1.2954   -3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5768   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 10 51  1  1  0  0  0
 43 44  1  0  0  0  0
 44  5  1  0  0  0  0
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 29 30  2  0  0  0  0
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  6  5  2  0  0  0  0
 31 32  2  0  0  0  0
 17 15  2  0  0  0  0
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 34 35  2  0  0  0  0
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 32 33  1  0  0  0  0
  4  3  2  0  0  0  0
 28 27  1  0  0  0  0
 13 14  2  0  0  0  0
  3  8  1  0  0  0  0
 21 19  2  0  0  0  0
 11 10  1  0  0  0  0
 19 18  1  0  0  0  0
 18 26  2  0  0  0  0
  8  7  2  0  0  0  0
 25 24  2  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
  7  6  1  0  0  0  0
 10 41  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 15 14  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
 27 62  1  6  0  0  0
 18 17  1  0  0  0  0
 10  6  1  0  0  0  0
 19 20  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
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 28 63  1  0  0  0  0
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 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 33 67  1  0  0  0  0
 24 61  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 20 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040684

> <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=C([H])C(OC([H])([H])[H])=C(O[H])C(C3=C(O[H])C([H])=C([H])C(=C3[H])C([H])([H])[C@@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C4=C3C([H])=C(O[H])C(OC([H])([H])[H])=C4[H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O6/c1-37-13-11-23-18-32(43-3)31(41)20-26(23)28(37)17-22-7-10-30(40)27(15-22)35-34-24(19-33(44-4)36(35)42)12-14-38(2)29(34)16-21-5-8-25(39)9-6-21/h5-10,15,18-20,28-29,39-42H,11-14,16-17H2,1-4H3/t28-,29-/m1/s1

> <INCHI_KEY>
MHMAHQKDZCNDNT-FQLXRVMXSA-N

> <FORMULA>
C36H40N2O6

> <MOLECULAR_WEIGHT>
596.724

> <EXACT_MASS>
596.288637016

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71111741092179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-8-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
5.7645403304125455

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.837573900214254

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.345659418820523

> <JCHEM_PKA_STRONGEST_BASIC>
8.617560401998396

> <JCHEM_POLAR_SURFACE_AREA>
105.86

> <JCHEM_REFRACTIVITY>
173.8243999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-8-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)-1-[(4-hydroxyphenyl)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
    0.9035   -5.4588    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -4.7874    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.8884    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -3.6914   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7109   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9292   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1639    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -3.1216    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1257    2.3331    2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    3.6639    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    5.0696    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.2626    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.7442    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    0.7282   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.8948   -1.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -1.8218   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -1.2429   -2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.5479   -2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -6.1285   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5157   -4.7472    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -4.2804   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -1.5850    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.0568    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.9605    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    1.2977   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.6327    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.5976   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.5467   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    2.5036   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.1463   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -3.9695   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -2.3885   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -3.1017   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -0.7464   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    3.1606    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    2.2364    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    3.6254    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.0585    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4439    3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -1.4946    3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.9825    3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.3886    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.3610   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    5.3058    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    5.7031   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    3.7807   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    3.5990    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    1.3742    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.5968   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.0666    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -1.4735   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.8582   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.8419   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.4298   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -1.2954   -3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -3.4024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.5768   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 60  1  0
 20 57  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       0.904  -5.459   0.576  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.018  -4.787   1.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.846  -3.888   0.893  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.049  -3.691  -0.472  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.953  -2.711  -0.926  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.671  -1.929  -0.004  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.492  -2.164   1.367  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.583  -3.122   1.798  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.403  -3.284   3.148  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.614  -0.819  -0.454  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.129   0.608  -0.036  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.915   1.195  -0.723  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.076   2.222  -1.662  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.972   2.757  -2.319  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.304   2.270  -2.046  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.324   2.857  -2.750  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.512   1.245  -1.104  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.852   0.681  -0.835  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.193  -0.591  -1.337  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.250  -1.333  -2.013  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.479  -1.137  -1.206  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.631  -2.394  -1.740  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.926  -2.975  -1.643  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.475  -0.381  -0.601  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.181   0.897  -0.103  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.860   1.405  -0.153  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.605   2.753   0.528  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.510   2.627   2.080  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.379   1.771   2.602  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.579   0.402   2.839  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.551  -0.388   3.353  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.680   0.192   3.637  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.706  -0.549   4.145  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.899   1.545   3.408  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.126   2.333   2.881  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.675   3.664   0.057  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.398   5.070   0.326  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.001   3.263   0.541  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.293   1.744   0.478  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.619   0.728  -0.444  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.037  -0.895  -1.877  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.156  -1.822  -2.054  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.910  -1.243  -2.760  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.190  -2.548  -2.405  0.00  0.00           C+0
HETATM   45  H   UNK     0       0.354  -6.128  -0.094  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.579  -6.073   1.179  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.516  -4.747   0.011  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.519  -4.280  -1.213  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.048  -1.585   2.099  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.804  -4.057   3.214  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.527  -0.961   0.146  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.973   1.298  -0.179  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.938   0.633   1.045  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.068   2.598  -1.902  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.103   3.547  -3.053  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.169   2.504  -2.420  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.714  -2.146  -2.283  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.880  -3.970  -2.098  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.664  -2.389  -2.200  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.226  -3.102  -0.597  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.494  -0.746  -0.518  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.654   3.161   0.173  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.441   2.236   2.508  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.395   3.625   2.521  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.541  -0.059   2.624  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.725  -1.444   3.528  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.503  -1.495   3.991  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.868   1.982   3.629  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.060   3.389   2.698  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.427   5.361  -0.088  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.403   5.306   1.395  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.147   5.703  -0.161  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.762   3.781  -0.058  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.161   3.599   1.574  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.508   1.374   1.488  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.200   1.597  -0.123  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.481  -0.067   0.287  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.030  -1.474  -1.493  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.462  -1.858  -3.106  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.927  -2.842  -1.728  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.180  -0.430  -2.764  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.257  -1.295  -3.801  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.785  -3.402  -2.751  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.233  -2.577  -2.940  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    5    7   10                                                  
CONECT    7    8    6   49                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   50                                                       
CONECT   10   51   11   41    6                                             
CONECT   11   12   10   52   53                                             
CONECT   12   40   11   13                                                  
CONECT   13   14   12   54                                                  
CONECT   14   13   15   55                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   56                                                       
CONECT   17   40   15   18                                                  
CONECT   18   19   26   17                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   57                                                       
CONECT   21   19   24   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   58   59   60                                             
CONECT   24   25   21   61                                                  
CONECT   25   24   26   39                                                  
CONECT   26   18   25   27                                                  
CONECT   27   28   26   36   62                                             
CONECT   28   29   27   63   64                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   67                                                       
CONECT   34   32   35   68                                                  
CONECT   35   34   29   69                                                  
CONECT   36   27   38   37                                                  
CONECT   37   36   70   71   72                                             
CONECT   38   36   39   73   74                                             
CONECT   39   25   38   75   76                                             
CONECT   40   12   17   77                                                  
CONECT   41   42   43   10                                                  
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   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
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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    1.3243    2.8568   -2.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2258   -3.1017   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -0.7464   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    3.1606    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5033   -1.4946    3.9906 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

C₃₆H₄₀N₂O₆

Average Mass

596.7240 Da

Monoisotopic Mass

596.28864 Da

IUPAC Name

(1R)-8-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

(1R)-8-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)-1-[(4-hydroxyphenyl)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=C([H])C(OC([H])([H])[H])=C(O[H])C(C3=C(O[H])C([H])=C([H])C(=C3[H])C([H])([H])[C@@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C4=C3C([H])=C(O[H])C(OC([H])([H])[H])=C4[H])=C12

InChI Identifier

InChI=1S/C36H40N2O6/c1-37-13-11-23-18-32(43-3)31(41)20-26(23)28(37)17-22-7-10-30(40)27(15-22)35-34-24(19-33(44-4)36(35)42)12-14-38(2)29(34)16-21-5-8-25(39)9-6-21/h5-10,15,18-20,28-29,39-42H,11-14,16-17H2,1-4H3/t28-,29-/m1/s1

InChI Key

MHMAHQKDZCNDNT-FQLXRVMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
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	4.44	ALOGPS
logP	5.76	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.82 m³·mol⁻¹	ChemAxon
Polarizability	63.71 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

53493416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Itoh, A., et al. (2011). Itoh, A., et al, Chem. Pharm. Bull. 59, 947 (2011). Chem. Pharm. Bull..

Showing NP-Card for nelumborine A (NP0040684)

MOL for NP0040684 (nelumborine A)

3D MOL for NP0040684 (nelumborine A)

3D SDF for NP0040684 (nelumborine A)

3D-SDF for NP0040684 (nelumborine A)

PDB for NP0040684 (nelumborine A)

3D PDB for NP0040684 (nelumborine A)

SMILES for NP0040684 (nelumborine A)

INCHI for NP0040684 (nelumborine A)

Structure for NP0040684 (nelumborine A)

3D Structure for NP0040684 (nelumborine A)