NP-MRD: Showing NP-Card for 3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0157465)

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Record Information

Version

2.0

Created at

2022-09-02 14:51:04 UTC

Updated at

2022-09-02 14:51:04 UTC

NP-MRD ID

NP0157465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

6,6,10,11-Tetramethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Gymnema sylvestre. 6,6,10,11-Tetramethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515242D          

 55 60  0  0  0  0            999 V2000
    7.8992   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  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
 11 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
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 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
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 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
 28 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  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
 47 48  1  0  0  0  0
 46 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
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
  2 55  1  0  0  0  0
M  END

     RDKit          3D

125130  0  0  0  0  0  0  0  0999 V2000
   -8.2066    1.1549   -2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -0.1996   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4168   -1.3625   -2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.3303   -3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -1.5486   -3.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -1.4644   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.2168   -1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9249   -2.4627   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -0.0869   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    0.3863    0.3502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7068    1.7133    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    2.2705    1.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5867    2.7526    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    3.3334    3.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    1.3522    2.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0239    2.1472    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832    0.6755    2.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9787   -0.5176    2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4372    0.6187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2319   -0.7148    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -1.3720   -0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4903   -1.1333    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -1.5478    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -1.4477   -0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4600   -2.8795   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.7293   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5503    0.7395   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.2767   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.6166   -0.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1170    1.2705   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8643    2.7426   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.3409    0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.0608   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.8161   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    1.1713    0.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3798   -0.0737    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -0.2249    0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3134   -0.3945   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -0.9308   -0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6629   -0.0105   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    1.1402   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -2.2661   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8124   -2.9143   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -2.1015    1.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4459   -1.6355    1.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231   -1.1906    1.5727 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4142   -0.5594    2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    1.2709    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.5115    2.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    2.7326    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.7919    1.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3188   -0.6678    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -1.4919    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8672   -0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2699   -1.3929   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0507    1.1722   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    1.9465   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108    1.4185   -3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570   -1.0593   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9113   -2.1110   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -1.7356   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314    0.6086   -3.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -2.4749   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.6553   -4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -2.3948   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.5783   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -3.2975   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -2.6638   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -2.3707    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.1805    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    3.2065    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    3.4705    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    1.9030    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    4.2975    3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.6417    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178    2.5368    3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    1.3224    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8512   -0.9446    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163    1.2941    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2111   -0.4970    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -2.5197   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.0564    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.8122    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -0.9294    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.6053    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -3.6249   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -2.9908   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -3.2046   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -1.1427   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    1.0918   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    1.1946   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.2802    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.3452   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.9453   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.3587   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.0029   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45109  1  0
 46110  1  1
 47111  1  0
M  END


  Mrv1533004231515242D          

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 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12C=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3

> <INCHI_KEY>
KYOLZPWUUFSKDQ-UHFFFAOYSA-N

> <FORMULA>
C42H70O13

> <MOLECULAR_WEIGHT>
783.009

> <EXACT_MASS>
782.481642314

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0923410649096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6,10,11-tetramethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.3321076573333324

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43046305365818

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325790550758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354404179

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
201.26180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6,10,11-tetramethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      14.745  -0.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.529   0.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.103  -0.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.887   0.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.098   2.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.666   3.965   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.827   4.236   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.298   5.241   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.769   6.246   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.294   6.036   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.404   3.604   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.929   3.393   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.039   0.962   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.933   2.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.505  -1.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.939  -1.292   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.521  -1.452   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.341  -2.124   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.207   1.134   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.716   2.040   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.239   0.592   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.637   5.479   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.168   2.854   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.740   1.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   28   33   41                                             
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₃

Average Mass

783.0090 Da

Monoisotopic Mass

782.48164 Da

IUPAC Name

6,6,10,11-tetramethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12C=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3

InChI Key

KYOLZPWUUFSKDQ-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
Gymnema sylvestre	LOTUS Database	35616633

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
Steroidal glycoside
19-oxosteroid
Oxosteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.54	ALOGPS
logP	2.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.26 m³·mol⁻¹	ChemAxon
Polarizability	87.09 Å³	ChemAxon
Number of Rings	6	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 3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0157465)

MOL for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0157465 (3a,3b,6,6-tetramethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)