NP-MRD: Showing NP-Card for 1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol (NP0212039)

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Record Information

Version

2.0

Created at

2022-09-05 10:34:25 UTC

Updated at

2022-09-05 10:34:25 UTC

NP-MRD ID

NP0212039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol

Description

1-{6,12,13-Trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol 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-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol is found in Toxicodendron vernicifluum. 1-{6,12,13-Trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519202D          

 50 52  0  0  0  0            999 V2000
  -14.9107   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0902   -5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7546   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9342   -4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5986   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7781   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4426   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6221   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2865   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1305   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3100   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486   -0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -0.6973    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 20 43  2  0  0  0  0
 43 44  1  0  0  0  0
 18 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   10.1376   -4.1570   -5.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328   -4.8965   -4.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3386   -4.1383   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448   -2.7695   -2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -2.7948   -2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148   -1.3911   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -0.6902   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    0.6982   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.8416   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.0781    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.3157    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.4002    2.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.0399    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    1.3490    3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.0648    4.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    2.3501    3.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.5855    4.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.8305    3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    1.2525    4.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    1.8411    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    1.6291    3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    0.5733    3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.7117    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    2.4347    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.2793    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    2.9434    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    2.5157   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    2.1586   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    0.8599   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -0.2603   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.3855   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -1.4256   -1.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0928   -2.6750   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -0.9904   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -1.9134   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4968   -1.9334   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7269   -2.7702   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5276   -4.2062   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8973   -4.9006   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5882   -4.7300   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4955    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    3.6821    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.8835    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    2.8584    2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    3.6212    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    4.6677    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    4.4412    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    3.3903    3.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    4.2096    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    4.1280    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -3.7831   -5.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8619   -3.3560   -5.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -4.8761   -6.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143   -5.8679   -4.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612   -5.1251   -4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370   -4.0159   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -4.7900   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -2.3702   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.1550   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -3.4172   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483   -3.3175   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -1.4807   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -0.8396   -3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -1.2734   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -0.5820   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308    1.2866   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410    1.1583   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.4739   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    1.9206   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517   -1.0089    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    0.2458    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    1.3697    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -0.1412    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -1.5086    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -0.1881    2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -0.6459    4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   -0.5375    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.3082    4.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    1.9987    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    1.4880    5.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.0203    5.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    0.7782    5.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -0.6256    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.3145    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.2357    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    1.1659    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    2.5714    3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    4.0809    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    2.9305    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    1.6301   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596    3.3282   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    2.0590   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    2.9247   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.8253    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.5935   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.2071   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.0845    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    0.5136   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -0.7564   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0534   -1.3672   -2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -3.3445   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855   -1.0166    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    0.0664   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4296   -1.6432    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3661   -2.9434   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8451   -0.8741   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32100  1  6
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 39112  1  0
 39113  1  0
 40114  1  0
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 42118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END


  Mrv1533004171519202D          

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   -4.8419    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3570    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486   -0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -0.6973    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 20 43  2  0  0  0  0
 43 44  1  0  0  0  0
 18 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=CC2=C(C3=C(O2)C(OC)=C(CCCCCCCC(O)CCCCCCC)C=C3)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O5/c1-6-8-10-12-13-14-15-16-17-18-19-22-26-30-37-35-40-41(45(49-5)43(37)48-4)39-34-33-36(42(47-3)44(39)50-40)29-25-23-20-24-28-32-38(46)31-27-21-11-9-7-2/h33-35,38,46H,6-32H2,1-5H3

> <INCHI_KEY>
HXBQMYFAXJFLJB-UHFFFAOYSA-N

> <FORMULA>
C45H74O5

> <MOLECULAR_WEIGHT>
695.082

> <EXACT_MASS>
694.553625483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.16639341692276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol

> <ALOGPS_LOGP>
10.42

> <JCHEM_LOGP>
14.766280171666665

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642332

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2646352142578285

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
211.19629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -27.833  -9.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.302  -9.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.675  -8.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.144  -7.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.517  -6.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.986  -6.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.359  -4.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.828  -4.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.202  -3.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.670  -3.191   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.044  -1.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.512  -1.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.886  -0.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.354  -0.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.728   1.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.196   1.512   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.570   2.919   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.038   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.133   4.326   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.133   1.834   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.759   0.427   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.854  -0.819   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.481  -2.225   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.291   0.266   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.917  -1.141   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.449  -1.302   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   24   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   20   44                                                  
CONECT   44   43   18   45                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   16   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₅

Average Mass

695.0820 Da

Monoisotopic Mass

694.55363 Da

IUPAC Name

1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol

Traditional Name

1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC2=C(C3=C(O2)C(OC)=C(CCCCCCCC(O)CCCCCCC)C=C3)C(OC)=C1OC

InChI Identifier

InChI=1S/C45H74O5/c1-6-8-10-12-13-14-15-16-17-18-19-22-26-30-37-35-40-41(45(49-5)43(37)48-4)39-34-33-36(42(47-3)44(39)50-40)29-25-23-20-24-28-32-38(46)31-27-21-11-9-7-2/h33-35,38,46H,6-32H2,1-5H3

InChI Key

HXBQMYFAXJFLJB-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
Toxicodendron vernicifluum	LOTUS Database	35616633

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

Neolignan skeleton
Dibenzofuran
Benzofuran
Fatty alcohol
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	10.42	ALOGPS
logP	14.77	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	211.2 m³·mol⁻¹	ChemAxon
Polarizability	92.17 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol (NP0212039)

MOL for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

3D MOL for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

3D SDF for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

3D-SDF for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

PDB for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

3D PDB for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

SMILES for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

INCHI for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

Structure for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)

3D Structure for NP0212039 (1-{6,12,13-trimethoxy-11-pentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}pentadecan-8-ol)