NP-MRD: Showing NP-Card for 6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0175318)

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Record Information

Version

2.0

Created at

2022-09-03 12:44:41 UTC

Updated at

2022-09-03 12:44:41 UTC

NP-MRD ID

NP0175318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

Description

6-[3,9-Dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is found in Dactylaria parvispora. 6-[3,9-Dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510052D          

 50 51  0  0  0  0            999 V2000
   -1.6542  -13.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141  -12.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039  -12.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339  -13.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463  -12.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163  -13.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864  -11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965  -11.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467  -11.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970  -10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670  -11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370  -10.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472  -10.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274  -11.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -9.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177  -10.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   -8.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -7.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481   -8.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983   -8.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -8.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0886   -9.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -8.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9789   -8.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7089   -7.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7089   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1688  -10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388  -10.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8186  -10.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084  -10.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9283   -9.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   -7.6068    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  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 23 20  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 33 49  1  0  0  0  0
 35 50  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
  -14.1921    1.9230    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8852    1.2291    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4005    0.6300   -0.6432 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4860   -0.3766   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001   -0.1126   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0267    0.0568   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185    1.0922   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9419   -0.8189   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7355   -0.8872   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -0.1223   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531   -0.3642   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    0.4980   -3.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -1.3838   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -0.8096   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9540   -1.9745   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.2507   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.7812    0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2539    1.8535    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.2518   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    1.8068    0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0943    0.8602    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.1168    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.7545    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.0430    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.6195    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.5964    1.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2669   -2.6923    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -1.0154    2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -2.1272    3.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.2127    3.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.7804    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -1.1325    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -0.9473    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014   -1.3171    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7013   -0.1995   -0.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5752   -1.2858   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -0.8954   -0.5913 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5880   -0.5185    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903   -0.1543    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0387    0.2134   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0022   -0.0380   -2.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1353   -1.3297   -3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247    0.1949   -2.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585    1.5446   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972   -0.0528   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4642   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.2572    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    2.2400   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    3.2685   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1305    2.5425   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9970   -1.2541   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8372   -0.1403   -4.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -2.0920   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -2.0162   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.3074   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.8865    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9249   -1.9981   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0024    0.9622    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.0303    4.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4339   -1.7718   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4744    0.0169    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252    1.1969   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0703    0.2041   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  6
 43109  1  0
 44110  1  6
 45111  1  0
M  END


  Mrv1533004251510052D          

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    6.9873   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0379   -8.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -7.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6922   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4388   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7089   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1688  -10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388  -10.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8186  -10.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084  -10.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9283   -9.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   -7.6068    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  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 23 20  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 33 49  1  0  0  0  0
 35 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C=CC=C(C)CC(C)CC(C)CC(CO)C=C(C)C=CC(O)C(C)(C)C1=CC(O)=C(C2OC(CO)CC(O)C2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3

> <INCHI_KEY>
RFFNWAQLYUMOFF-UHFFFAOYSA-N

> <FORMULA>
C41H64O9

> <MOLECULAR_WEIGHT>
700.954

> <EXACT_MASS>
700.455033641

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.65888148154762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.711408655333333

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.106238918592002

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.096401572007003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6339780261434145

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
205.79330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.088 -24.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.080 -23.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.567 -23.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.063 -25.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.441 -22.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953 -22.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.457 -24.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.961 -21.766   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.473 -22.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.482 -20.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.994 -21.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.498 -22.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.514 -20.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.018 -21.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.522 -19.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.035 -19.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.539 -20.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.043 -18.274   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.555 -18.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.059 -20.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.051 -21.184   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.563 -17.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.076 -17.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.580 -19.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.084 -16.528   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.596 -16.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.604 -15.655   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.100 -14.199   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.116 -15.946   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.825 -17.458   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.407 -14.433   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.629 -16.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.637 -15.072   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.149 -15.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.653 -16.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.165 -17.110   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.174 -15.946   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      30.686 -16.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.694 -15.072   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      31.190 -13.617   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.190 -17.692   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.182 -18.856   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      30.686 -20.311   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      28.669 -18.565   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      27.661 -19.729   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      25.645 -17.983   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      26.149 -19.438   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.133 -17.692   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      27.157 -14.199   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45                                                            
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   33                                                       
CONECT   50   35                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₉

Average Mass

700.9540 Da

Monoisotopic Mass

700.45503 Da

IUPAC Name

6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

Traditional Name

6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C=CC=C(C)CC(C)CC(C)CC(CO)C=C(C)C=CC(O)C(C)(C)C1=CC(O)=C(C2OC(CO)CC(O)C2O)C(=O)O1

InChI Identifier

InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3

InChI Key

RFFNWAQLYUMOFF-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
Dactylaria parvispora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
Fatty alcohol
Pyranone
Fatty acyl
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.29	ALOGPS
logP	5.71	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.79 m³·mol⁻¹	ChemAxon
Polarizability	80.66 Å³	ChemAxon
Number of Rings	2	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

76171008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0175318)

MOL for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D MOL for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D SDF for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D-SDF for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

PDB for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D PDB for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

SMILES for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

INCHI for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

Structure for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D Structure for NP0175318 (6-[3,9-dihydroxy-2,6-dimethyl-8-(2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl)nona-4,6-dien-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)