NP-MRD: Showing NP-Card for (+)-1,2-dehydrotelobine (NP0042793)

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Record Information

Version

1.0

Created at

2021-06-21 00:22:16 UTC

Updated at

2021-06-30 00:18:05 UTC

NP-MRD ID

NP0042793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-1,2-dehydrotelobine

Provided By

JEOL Database JEOL Logo

Description

(+)-1,2-Dehydrotelobine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (+)-1,2-dehydrotelobine is found in Albertisia papuana, Anisocycla cymosa Troupin, Anisocycla grandidieri, Anisocycla jollyana (Pierre) Diels, Daphnandra apatela, Pachygone loyaltiensis Diels, Stephania erecta and Stephania erecta Craib.. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (+)-1,2-dehydrotelobine (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102223D          

 74 81  0  0  0  0            999 V2000
    5.6283    1.6282   -4.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9740   -5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.6484   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1843   -6.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.7465   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7938   -5.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.2691   -4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.6750   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.1338   -3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.1627   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    2.0005   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.0749   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.3089    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    4.4660   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.3913   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    3.4069    2.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    3.7635    2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0649    2.4943    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9478    3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.7305    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.0500    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.1395    2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.7816    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5073    1.8310    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    2.4169    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.7881   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.4063   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.8009   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.5835   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.0366   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5759   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.0589    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.0480   -4.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6602    1.0483   -5.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    2.0157   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3719   -4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.3902   -5.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2887    2.7066    4.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1558    3.9382    4.7197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8226    4.6619    3.4860 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4673    5.3457    3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.6716   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1105   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5416   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.3713   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3579   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    4.0962   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0400   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.1645    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    5.4311    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.2879   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.1825    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.4799    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    4.3369    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.3489    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.1858    4.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -2.7350    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.0003    4.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    3.3526   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.9866   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6999   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.6604   -4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.5920   -6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5823   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.2417   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    3.7949   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.0353    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    3.0283    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    4.6168    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    3.6236    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    6.0411    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    5.9513    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    4.6645    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0  0  0  0
 18 17  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 17  1  0  0  0  0
 17 16  1  0  0  0  0
 30 31  2  0  0  0  0
 16 13  1  0  0  0  0
 27 26  1  0  0  0  0
 13 12  2  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 33 24  1  0  0  0  0
 11 10  2  0  0  0  0
 25 26  1  0  0  0  0
 10 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 30 29  1  0  0  0  0
 10  9  1  0  0  0  0
 25 24  2  0  0  0  0
  9  8  1  0  0  0  0
 30 34  1  0  0  0  0
  8  3  2  0  0  0  0
 24 21  1  0  0  0  0
  3  4  1  0  0  0  0
 29 37  1  0  0  0  0
  4  5  2  0  0  0  0
 21 20  2  0  0  0  0
  5  6  1  0  0  0  0
 20 19  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 18 25  1  0  0  0  0
  6 38  1  0  0  0  0
 37 38  1  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 37 36  2  0  0  0  0
  2  1  1  0  0  0  0
 36 35  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 22 23  1  0  0  0  0
 27 32  2  0  0  0  0
 41 42  1  0  0  0  0
 27 28  1  0  0  0  0
 17 55  1  6  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 20 56  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 12 50  1  0  0  0  0
 11 49  1  0  0  0  0
 15 52  1  0  0  0  0
 14 51  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
    5.6283    1.6282   -4.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9740   -5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.6484   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1843   -6.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.7465   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7938   -5.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.2691   -4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.6750   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.1338   -3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.1627   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    2.0005   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.0749   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.3089    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    4.4660   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.3913   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    3.4069    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    3.7635    2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0649    2.4943    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9478    3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.7305    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.0500    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.1395    2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.7816    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.6194    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.8310    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6323    2.0157   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3719   -4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2887    2.7066    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.9382    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    4.6619    3.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    5.3457    3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.6716   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1105   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5416   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.3713   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3579   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    4.0962   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0400   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9100   -0.6999   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4783    1.5823   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.2417   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    3.7949   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.0353    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    3.0283    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    4.6168    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    3.6236    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    6.0411    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    5.9513    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    4.6645    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 18 17  1  0
 19 39  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 17 16  1  0
 30 31  2  0
 16 13  1  0
 27 26  1  0
 13 12  2  0
 32 33  1  0
 12 11  1  0
 33 24  1  0
 11 10  2  0
 25 26  1  0
 10 15  1  0
 31 32  1  0
 15 14  2  0
 14 13  1  0
 30 29  1  0
 10  9  1  0
 25 24  2  0
  9  8  1  0
 30 34  1  0
  8  3  2  0
 24 21  1  0
  3  4  1  0
 29 37  1  0
  4  5  2  0
 21 20  2  0
  5  6  1  0
 20 19  1  0
  6  7  2  0
  7  8  1  0
 18 25  1  0
  6 38  1  0
 37 38  1  0
 18 19  2  0
  3  2  1  0
 37 36  2  0
  2  1  1  0
 36 35  1  0
 21 22  1  0
 35 34  1  0
 22 23  1  0
 27 32  2  0
 41 42  1  0
 27 28  1  0
 17 55  1  6
 28 60  1  0
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 35 64  1  0
 35 65  1  0
 34 62  1  0
 34 63  1  0
 20 56  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 16 53  1  0
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 12 50  1  0
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  4 46  1  0
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 38 66  1  0
 38 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 42 72  1  0
 42 73  1  0
 42 74  1  0
M  END


  Mrv1652306212102223D          

 74 81  0  0  0  0            999 V2000
    5.6283    1.6282   -4.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9740   -5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.6484   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1843   -6.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.7465   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7938   -5.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.2691   -4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.6750   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.1338   -3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.1627   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    2.0005   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.0749   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.3089    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    4.4660   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.3913   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    3.4069    2.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    3.7635    2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0649    2.4943    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9478    3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.7305    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.0500    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.1395    2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.7816    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.6194    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.8310    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    2.4169    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.7881   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.4063   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.8009   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.5835   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.0366   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5759   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.0589    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.0480   -4.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6602    1.0483   -5.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    2.0157   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3719   -4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.3902   -5.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2887    2.7066    4.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1558    3.9382    4.7197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8226    4.6619    3.4860 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4673    5.3457    3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.6716   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1105   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5416   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.3713   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3579   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    4.0962   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0400   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.1645    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    5.4311    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.2879   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.1825    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.4799    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    4.3369    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.3489    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.1858    4.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -2.7350    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.0003    4.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    3.3526   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.9866   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6999   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.6604   -4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.5920   -6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5823   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.2417   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    3.7949   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.0353    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    3.0283    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    4.6168    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    3.6236    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    6.0411    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    5.9513    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    4.6645    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0  0  0  0
 18 17  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 17  1  0  0  0  0
 17 16  1  0  0  0  0
 30 31  2  0  0  0  0
 16 13  1  0  0  0  0
 27 26  1  0  0  0  0
 13 12  2  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 33 24  1  0  0  0  0
 11 10  2  0  0  0  0
 25 26  1  0  0  0  0
 10 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 30 29  1  0  0  0  0
 10  9  1  0  0  0  0
 25 24  2  0  0  0  0
  9  8  1  0  0  0  0
 30 34  1  0  0  0  0
  8  3  2  0  0  0  0
 24 21  1  0  0  0  0
  3  4  1  0  0  0  0
 29 37  1  0  0  0  0
  4  5  2  0  0  0  0
 21 20  2  0  0  0  0
  5  6  1  0  0  0  0
 20 19  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 18 25  1  0  0  0  0
  6 38  1  0  0  0  0
 37 38  1  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 37 36  2  0  0  0  0
  2  1  1  0  0  0  0
 36 35  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 22 23  1  0  0  0  0
 27 32  2  0  0  0  0
 41 42  1  0  0  0  0
 27 28  1  0  0  0  0
 17 55  1  6  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
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 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 20 56  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 12 50  1  0  0  0  0
 11 49  1  0  0  0  0
 15 52  1  0  0  0  0
 14 51  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C1=NC([H])([H])C([H])([H])C3=C([H])C4=C(OC5=C(O4)C(OC([H])([H])[H])=C([H])C4=C5[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C2([H])[H])C([H])=C13

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1

> <INCHI_KEY>
KRRIBHWRCGOGAF-MHZLTWQESA-N

> <FORMULA>
C35H32N2O5

> <MOLECULAR_WEIGHT>
560.65

> <EXACT_MASS>
560.231122138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.72960361662611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.934673290999999

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.584296216924943

> <JCHEM_POLAR_SURFACE_AREA>
61.75000000000001

> <JCHEM_REFRACTIVITY>
161.86899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
    5.6283    1.6282   -4.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9740   -5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.6484   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1843   -6.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.7465   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7938   -5.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.2691   -4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.6750   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.1338   -3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.1627   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    2.0005   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.0749   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.3089    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    4.4660   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.3913   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    3.4069    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    3.7635    2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0649    2.4943    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9478    3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.7305    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.0500    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.1395    2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.7816    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.6194    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.8310    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    2.4169    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.7881   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.4063   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.8009   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.5835   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.0366   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5759   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.0589    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.0480   -4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.0483   -5.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    2.0157   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3719   -4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.3902   -5.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    2.7066    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.9382    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    4.6619    3.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    5.3457    3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.6716   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1105   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5416   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.3713   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3579   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    4.0962   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0400   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.1645    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    5.4311    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.2879   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.1825    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.4799    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    4.3369    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.3489    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.1858    4.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -2.7350    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.0003    4.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    3.3526   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.9866   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6999   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.6604   -4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.5920   -6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5823   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.2417   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    3.7949   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2062    3.6236    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3164    4.6645    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       5.628   1.628  -4.969  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.436   0.974  -5.381  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.257   1.648  -5.216  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.230   1.184  -6.047  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.951   1.746  -6.001  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672   2.794  -5.118  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.698   3.269  -4.297  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.971   2.675  -4.309  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.929   3.134  -3.430  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.550   3.163  -2.105  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.183   2.001  -1.425  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.805   2.075  -0.084  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.792   3.309   0.580  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.178   4.466  -0.115  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.573   4.391  -1.450  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.399   3.407   2.037  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.902   3.764   2.298  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.065   2.494   2.468  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.127   1.948   3.756  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.813   0.731   3.919  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.330   0.050   2.818  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.009  -1.139   2.878  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.098  -1.782   4.143  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.189   0.619   1.546  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.507   1.831   1.368  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.402   2.417   0.125  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.061   1.788  -0.902  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.058   2.406  -2.155  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.726   1.801  -3.226  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.400   0.584  -3.034  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.380  -0.037  -1.781  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.717   0.576  -0.720  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.752  -0.059   0.489  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.095  -0.048  -4.207  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.660   1.048  -5.102  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.632   2.016  -5.504  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.763   2.372  -4.611  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.712   3.390  -5.033  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.289   2.707   4.995  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.156   3.938   4.720  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.823   4.662   3.486  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.467   5.346   3.571  0.00  0.00           C+0
HETATM   43  H   UNK     0       5.660   2.672  -5.300  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.469   1.111  -5.442  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.762   1.542  -3.887  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.429   0.371  -6.742  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.173   1.358  -6.657  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.503   4.096  -3.619  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.188   1.040  -1.933  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.519   1.165   0.438  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.184   5.431   0.388  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.880   5.288  -1.980  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.047   4.183   2.471  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.684   2.480   2.553  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.525   4.337   1.441  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.946   0.349   4.927  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.690  -1.186   4.845  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.615  -2.735   3.998  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.104  -2.000   4.548  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.541   3.353  -2.264  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.883  -0.987  -1.622  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.910  -0.700  -3.873  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.372  -0.660  -4.758  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.081   0.592  -6.005  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.478   1.582  -4.602  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.742   4.242  -4.344  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.976   3.795  -6.019  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.829   2.035   5.673  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.627   3.028   5.508  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.113   4.617   5.581  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.206   3.624   4.675  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.473   6.041   4.418  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.638   5.951   2.674  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.316   4.665   3.687  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   48                                                  
CONECT    8    9    3    7                                                  
CONECT    9   10    8                                                       
CONECT   10   11   15    9                                                  
CONECT   11   12   10   49                                                  
CONECT   12   13   11   50                                                  
CONECT   13   16   12   14                                                  
CONECT   14   15   13   51                                                  
CONECT   15   10   14   52                                                  
CONECT   16   17   13   53   54                                             
CONECT   17   18   41   16   55                                             
CONECT   18   17   25   19                                                  
CONECT   19   39   20   18                                                  
CONECT   20   21   19   56                                                  
CONECT   21   24   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   57   58   59                                             
CONECT   24   33   25   21                                                  
CONECT   25   26   24   18                                                  
CONECT   26   27   25                                                       
CONECT   27   26   32   28                                                  
CONECT   28   29   27   60                                                  
CONECT   29   28   30   37                                                  
CONECT   30   31   29   34                                                  
CONECT   31   30   32   61                                                  
CONECT   32   33   31   27                                                  
CONECT   33   32   24                                                       
CONECT   34   30   35   62   63                                             
CONECT   35   36   34   64   65                                             
CONECT   36   37   35                                                       
CONECT   37   29   38   36                                                  
CONECT   38    6   37   66   67                                             
CONECT   39   19   40   68   69                                             
CONECT   40   39   41   70   71                                             
CONECT   41   40   17   42                                                  
CONECT   42   41   72   73   74                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   28                                                            
CONECT   61   31                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   38                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   40                                                            
CONECT   72   42                                                            
CONECT   73   42                                                            
CONECT   74   42                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

RDKit          3D

74 81  0  0  0  0  0  0  0  0999 V2000
    5.6283    1.6282   -4.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9740   -5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.6484   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1843   -6.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.7465   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7938   -5.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.2691   -4.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.6750   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.1338   -3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.1627   -2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    2.0005   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.0749   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.3089    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    4.4660   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.3913   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    3.4069    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    3.7635    2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0605    1.7881   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.4063   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.8009   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.5835   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.0366   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5759   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.0589    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.0480   -4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.0483   -5.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    2.0157   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3719   -4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.3902   -5.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    2.7066    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.9382    4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    4.6619    3.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    5.3457    3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.6716   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1105   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5416   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.3713   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.3579   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    4.0962   -3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0400   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.1645    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    5.4311    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.2879   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.1825    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.4799    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    4.3369    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.3489    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.1858    4.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -2.7350    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.0003    4.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    3.3526   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.9866   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6999   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.6604   -4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.5920   -6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5823   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    4.2417   -4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    3.7949   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.0353    5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    3.0283    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    4.6168    5.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    3.6236    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    6.0411    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    5.9513    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    4.6645    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 18 17  1  0
 19 39  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 17 16  1  0
 30 31  2  0
 16 13  1  0
 27 26  1  0
 13 12  2  0
 32 33  1  0
 12 11  1  0
 33 24  1  0
 11 10  2  0
 25 26  1  0
 10 15  1  0
 31 32  1  0
 15 14  2  0
 14 13  1  0
 30 29  1  0
 10  9  1  0
 25 24  2  0
  9  8  1  0
 30 34  1  0
  8  3  2  0
 24 21  1  0
  3  4  1  0
 29 37  1  0
  4  5  2  0
 21 20  2  0
  5  6  1  0
 20 19  1  0
  6  7  2  0
  7  8  1  0
 18 25  1  0
  6 38  1  0
 37 38  1  0
 18 19  2  0
  3  2  1  0
 37 36  2  0
  2  1  1  0
 36 35  1  0
 21 22  1  0
 35 34  1  0
 22 23  1  0
 27 32  2  0
 41 42  1  0
 27 28  1  0
 17 55  1  6
 28 60  1  0
 31 61  1  0
 35 64  1  0
 35 65  1  0
 34 62  1  0
 34 63  1  0
 20 56  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 16 53  1  0
 16 54  1  0
 12 50  1  0
 11 49  1  0
 15 52  1  0
 14 51  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
 38 66  1  0
 38 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 42 72  1  0
 42 73  1  0
 42 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂N₂O₅

Average Mass

560.6500 Da

Monoisotopic Mass

560.23112 Da

IUPAC Name

(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C1=NC([H])([H])C([H])([H])C3=C([H])C4=C(OC5=C(O4)C(OC([H])([H])[H])=C([H])C4=C5[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C2([H])[H])C([H])=C13

InChI Identifier

InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1

InChI Key

KRRIBHWRCGOGAF-MHZLTWQESA-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
Albertisia papuana	Plant	KNApSAcK
Anisocycla cymosa Troupin	Plant	KNApSAcK
Anisocycla grandidieri	JEOL database	Liu, Y., et al., Magn. Reson. Chem. 51, 574 (2013)
Anisocycla jollyana (Pierre) Diels	Plant	KNApSAcK
Daphnandra apatela	LOTUS Database	35616633
Pachygone loyaltiensis Diels	Plant	KNApSAcK
Stephania erecta	LOTUS Database	35616633
Stephania erecta Craib.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Dibenzo-p-dioxin
Diaryl ether
Dihydroisoquinoline
Tetrahydroisoquinoline
Anisole
Phenol ether
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Ketimine
Tertiary amine
Organic 1,3-dipolar compound
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Ether
Azacycle
Oxacycle
Hydrocarbon derivative
Imine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.62	ALOGPS
logP	5.93	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	6.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	161.87 m³·mol⁻¹	ChemAxon
Polarizability	61.73 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

8590835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10415402

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 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Authors unspecified: Ovarian, Fallopian Tube, and Primary Peritoneal Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389336 ]
Authors unspecified: Informal Caregivers in Cancer: Roles, Burden, and Support (PDQ(R)): Health Professional Version. 2002. [PubMed:26389284 ]
Authors unspecified: Neuroblastoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389278 ]
Liu Y, Harinantenaina L, Brodie PJ, Slebodnick C, Callmander MW, Rakotondrajaona R, Rakotobe E, Rasamison VE, TenDyke K, Shen Y, Kingston DG: Structure elucidation of antiproliferative bisbenzylisoquinoline alkaloids from Anisocycla grandidieri from the Madagascar dry forest. Magn Reson Chem. 2013 Sep;51(9):574-9. doi: 10.1002/mrc.3976. Epub 2013 Jun 10. [PubMed:23754698 ]
Murebwayire S, Frederich M, Hannaert V, Jonville MC, Duez P: Antiplasmodial and antitrypanosomal activity of Triclisia sacleuxii (Pierre) Diels. Phytomedicine. 2008 Sep;15(9):728-33. doi: 10.1016/j.phymed.2007.10.005. Epub 2008 Mar 5. [PubMed:18321694 ]
Liu, Y., et al. (2013). Liu, Y., et al., Magn. Reson. Chem. 51, 574 (2013). Mag. Reson. Chem..

Showing NP-Card for (+)-1,2-dehydrotelobine (NP0042793)

MOL for NP0042793 ((+)-1,2-dehydrotelobine)

3D MOL for NP0042793 ((+)-1,2-dehydrotelobine)

3D SDF for NP0042793 ((+)-1,2-dehydrotelobine)

3D-SDF for NP0042793 ((+)-1,2-dehydrotelobine)

PDB for NP0042793 ((+)-1,2-dehydrotelobine)

3D PDB for NP0042793 ((+)-1,2-dehydrotelobine)

SMILES for NP0042793 ((+)-1,2-dehydrotelobine)

INCHI for NP0042793 ((+)-1,2-dehydrotelobine)

Structure for NP0042793 ((+)-1,2-dehydrotelobine)

3D Structure for NP0042793 ((+)-1,2-dehydrotelobine)