NP-MRD: Showing NP-Card for 7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one (NP0191164)

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Record Information

Version

2.0

Created at

2022-09-04 08:01:08 UTC

Updated at

2022-09-04 08:01:08 UTC

NP-MRD ID

NP0191164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

Description

7-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515112D          

 54 56  0  0  0  0            999 V2000
    4.8525   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -0.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648    0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    3.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    5.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    4.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    6.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    6.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    7.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    7.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    7.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    7.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    7.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    9.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    8.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   10.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   10.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   10.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   10.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   10.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   11.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   10.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    2.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -1.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -2.5028    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
  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
  7  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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 18 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    1.8000    2.7406   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.2037   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    1.1731   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.6284    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.7627   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -0.3927   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -0.4438    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -1.7322    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.6927    0.8885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7903    1.3503    2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    0.4889    3.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.7122    4.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.1288    5.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.8473    4.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    0.1273    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821    0.7466   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2254    1.2728    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    0.8496    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3570    1.3446    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -0.6358    0.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6749   -0.8699   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -1.5149   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9679   -2.7494   -0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -2.4956   -2.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4708   -3.8415   -2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8559   -1.7704   -2.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9300   -2.6535   -2.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1109   -0.5336   -2.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4171   -0.0852   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0184   -0.7080   -0.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0466    0.5449    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -1.3195   -0.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6440   -2.5409   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.3613   -0.9908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5882   -0.9801   -1.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.6060   -0.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2509    3.8355   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    3.3209   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    2.1550   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    1.5213   -0.6920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2337    0.3377   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.2047    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    1.8536    1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    0.1582    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    0.6226    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    0.0813   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    0.7590   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885   -1.1221   -0.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4734   -0.7763   -2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -2.2761   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6354   -2.0086   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5213   -2.0337    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507   -1.7471    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939   -2.3403    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    2.4195   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.4921   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.4798   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    1.6463   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -1.2945   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -1.7291    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.4985    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.9327    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    1.4369    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    1.7283    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    2.2785    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.3414    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.5473    6.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.9036    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -0.5648    5.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    2.8136    4.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    1.8105    4.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    1.8425    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.5188   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263    1.3649   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    0.5106    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666    2.1298    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    1.8044    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -1.0101    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7247   -1.7169    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7469   -1.9139   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -4.1084   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2977    0.4227    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -1.4813    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -3.1702   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    0.0660   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -1.2688   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.8654    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    4.4972   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    4.4803   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    3.0421   -3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    4.1261   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727    2.5172   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    1.4088   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.5460   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 86  1  6
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 26 84  1  6
 27 85  1  0
M  END


  Mrv1533004171515112D          

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    1.1307    7.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    7.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    7.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(C)OC(OC(CC=C(C)C)C(C)=CCC(=O)C(=C)C3CCCC3(C)C(=O)CC=C(C)C(O)CC=C(C)C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O12/c1-22(2)13-17-30(43)24(5)16-20-33(45)42(10)21-11-12-29(42)26(7)31(44)18-15-25(6)32(19-14-23(3)4)53-40-38(50)36(48)39(28(9)52-40)54-41-37(49)35(47)34(46)27(8)51-41/h13-16,27-30,32,34-41,43,46-50H,7,11-12,17-21H2,1-6,8-10H3

> <INCHI_KEY>
HEWSGOMXOQCVEP-UHFFFAOYSA-N

> <FORMULA>
C42H66O12

> <MOLECULAR_WEIGHT>
762.978

> <EXACT_MASS>
762.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.04094183147619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.875687473333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.501715524551898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94828840291056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.377909718556566

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
206.87140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

> <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       9.058  -2.611   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.523  -2.135   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.843  -0.629   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.307  -0.153   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.628   1.353   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.483   2.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.019   1.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.698   0.402   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.874   2.938   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.194   4.445   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.050   5.475   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.370   6.982   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.835   7.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.155   8.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.619   9.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.764   8.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.940  10.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.226   8.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.546   9.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.401  10.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.721  12.055   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.186  12.531   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.577  13.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.897  14.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.112  12.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.637  11.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.097  11.145   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.621  12.610   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.867  13.515   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.111  14.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.623  14.857   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.162  14.873   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.839  16.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.595  17.524   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.135  17.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.918  16.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.891  18.882   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.107  20.207   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.430  18.898   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.186  20.239   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.726  20.256   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.482  21.597   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.510  18.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.761   7.536   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.659   4.921   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.979   6.427   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.803   3.890   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.268   4.366   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.452  -1.183   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.916  -0.707   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.132  -2.690   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.276  -3.720   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.667  -3.166   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.347  -4.672   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   18                                                            
CONECT   45   10   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47                                                            
CONECT   49    4   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₂

Average Mass

762.9780 Da

Monoisotopic Mass

762.45543 Da

IUPAC Name

7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

Traditional Name

7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(C)OC(OC(CC=C(C)C)C(C)=CCC(=O)C(=C)C3CCCC3(C)C(=O)CC=C(C)C(O)CC=C(C)C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H66O12/c1-22(2)13-17-30(43)24(5)16-20-33(45)42(10)21-11-12-29(42)26(7)31(44)18-15-25(6)32(19-14-23(3)4)53-40-38(50)36(48)39(28(9)52-40)54-41-37(49)35(47)34(46)27(8)51-41/h13-16,27-30,32,34-41,43,46-50H,7,11-12,17-21H2,1-6,8-10H3

InChI Key

HEWSGOMXOQCVEP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.99	ALOGPS
logP	4.88	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	206.87 m³·mol⁻¹	ChemAxon
Polarizability	85.04 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

74000056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one (NP0191164)

MOL for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

3D MOL for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

3D SDF for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

3D-SDF for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

PDB for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

3D PDB for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

SMILES for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

INCHI for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

Structure for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)

3D Structure for NP0191164 (7-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one)