NP-MRD: Showing NP-Card for 13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene (NP0148900)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 04:42:49 UTC

Updated at

2022-09-02 04:42:49 UTC

NP-MRD ID

NP0148900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene

Description

Northalfine belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene is found in Thalictrum atriplex. Based on a literature review very few articles have been published on Northalfine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206422D          

 48 55  0  0  0  0            999 V2000
   -2.1291    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    2.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 17 28  2  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 31 45  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
    6.7551    0.4142   -3.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.3196   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.3095   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    1.7138   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    2.3447   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.6851    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.3161    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.3312   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.7887   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.2057   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -2.4145    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -2.7343    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.8355   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.6408   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.3197   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -2.9478   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -3.3985   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -4.7502   -0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -5.3953    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -4.6741    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -3.2698    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -2.6527    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -1.2953    2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.6114    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7906    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4462    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.2010    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -2.6169    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -0.4062   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.4626   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.8859    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.7842    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    2.2326   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.8116   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    2.2508   -3.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    3.1380   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.9431   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.5866   -2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1516   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    2.2189    1.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8354    2.6407    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    2.9955    2.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    4.0718    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    2.1012    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.7469    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -0.8875    3.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -2.0131    3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -3.0730    3.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    0.9550   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    1.1464   -3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2437   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    2.2337   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    3.4507   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.2901    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.4336    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -2.8610    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.6975   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -2.2222   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -1.9598   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -3.5995   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -6.4791    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -5.1448    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.4736   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236    1.0170    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    2.4911    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    2.9377   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    3.4799   -4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    2.6943   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    4.0489   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.1290   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    0.4226   -4.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.1753   -3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.2644    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    3.5854    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    3.0020    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    3.7422    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    4.7748    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    4.6858    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    1.9154    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    2.5428    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.1415    2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.2645    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777   -1.9905    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528   -1.9999    4.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 41  1  0
 41 40  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 31  1  0
 31 30  2  0
 30 29  1  0
 29 27  1  0
 27 24  2  0
 24 25  1  0
 25 26  1  0
 24 23  1  0
 23 22  2  0
 22 48  1  0
 48 47  1  0
 47 46  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 16 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
 10 15  1  0
 15 14  2  0
 17 28  2  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 37 34  2  0
 34 35  1  0
 35 36  1  0
 34 33  1  0
 33 32  2  0
  8  3  1  0
  7  6  1  0
 32 40  1  0
 32 31  1  0
 28 27  1  0
 46 23  1  0
 28 21  1  0
 14 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
 41 74  1  0
 41 75  1  0
 40 73  1  1
 43 76  1  0
 43 77  1  0
 43 78  1  0
 44 79  1  0
 44 80  1  0
 45 81  1  0
 45 82  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 47 83  1  0
 47 84  1  0
 20 62  1  0
 19 61  1  0
 16 59  1  0
 16 60  1  0
 12 56  1  0
 11 55  1  0
  7 54  1  0
 15 58  1  0
 14 57  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 33 66  1  0
M  END


  Mrv1652309022206422D          

 48 55  0  0  0  0            999 V2000
   -2.1291    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    2.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 17 28  2  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 31 45  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC3N(C)CCC4=C(OC5=C(OC)C6=C(OCO6)C6=CC=NC(CC7=CC=C(OC1=C2)C=C7)=C56)C(OC)=C(OC)C=C34

> <INCHI_IDENTIFIER>
InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3

> <INCHI_KEY>
PCEQWUUFUJWIBW-UHFFFAOYSA-N

> <FORMULA>
C38H36N2O8

> <MOLECULAR_WEIGHT>
648.712

> <EXACT_MASS>
648.247166127

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.967534820802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{8,12}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),3(39),4,6,8(12),13,16(21),17,19,27,29,31(38),33,36-tetradecaene

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.784823754999998

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.650598919581379

> <JCHEM_POLAR_SURFACE_AREA>
89.97000000000001

> <JCHEM_REFRACTIVITY>
178.59809999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{8,12}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),3(39),4,6,8(12),13,16(21),17,19,27,29,31(38),33,36-tetradecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.974   1.870   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.459   2.144   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.464   0.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.038  -0.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.049  -1.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.511  -1.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.986   0.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.061   1.294   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.646   2.810   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.830   3.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.823   2.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.356   2.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.094   4.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.060   5.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.491   5.370   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.627   3.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.180   2.947   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.904   4.352   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.439   4.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.350   3.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.736   1.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.862   0.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.504  -0.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.033  -1.137   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.675  -2.635   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.793  -3.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.878  -0.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.176   1.589   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.387  -1.615   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.073  -2.534   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.759  -3.467   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.357  -2.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.280  -1.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.522  -0.296   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.411   1.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.025   1.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.868  -0.987   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.127  -0.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.987   1.434   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.971  -3.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.604  -2.646   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.015  -5.048   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.687  -5.827   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.343  -5.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.697  -5.060   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.817  -1.529   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.988  -0.528   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.397   0.894   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27   17   21                                                  
CONECT   29   27   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   32   41   42                                                  
CONECT   41   40    6                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   31                                                       
CONECT   46   23   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   22                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₆N₂O₈

Average Mass

648.7120 Da

Monoisotopic Mass

648.24717 Da

IUPAC Name

13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{8,12}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),3(39),4,6,8(12),13,16(21),17,19,27,29,31(38),33,36-tetradecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC3N(C)CCC4=C(OC5=C(OC)C6=C(OCO6)C6=CC=NC(CC7=CC=C(OC1=C2)C=C7)=C56)C(OC)=C(OC)C=C34

InChI Identifier

InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3

InChI Key

PCEQWUUFUJWIBW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thalictrum atriplex	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	5.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	178.6 m³·mol⁻¹	ChemAxon
Polarizability	67.97 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

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

73029966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene (NP0148900)

MOL for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

3D MOL for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

3D SDF for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

3D-SDF for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

PDB for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

3D PDB for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

SMILES for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

INCHI for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

Structure for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)

3D Structure for NP0148900 (13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁸,¹².0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),3,5,7,12,14(39),16(21),17,19,27,29,31(38),33,36-tetradecaene)