NP-MRD: Showing NP-Card for (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0188644)

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Record Information

Version

2.0

Created at

2022-09-04 05:00:24 UTC

Updated at

2022-09-04 05:00:24 UTC

NP-MRD ID

NP0188644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

Description

(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate is found in Diaporthe amygdali. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207002D          

 51 54  0  0  1  0            999 V2000
    0.8500    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8813    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1792    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2213   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7839    2.8787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    3.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5461    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    4.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0584    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6313    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    5.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    6.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376    6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    6.0394    6.7802   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    5.7112   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    4.4049    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    4.2862   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    4.3906    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    3.3032   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    3.2277   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    1.8854   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9349    1.7095   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    0.5621   -1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569   -0.2037   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.7907   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4324   -0.5362    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.3553    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.2941    2.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3897   -1.4478    3.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.0053    3.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    1.4714    4.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.0973    4.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.9774    5.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.0637    5.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -0.1305    2.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.0848    1.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6346   -0.6062    2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    0.0538    2.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -0.5719    2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    1.3196    2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -0.4509    0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5568   -2.3011   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.3277   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7899    2.0355   -5.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4108   -2.6522    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -3.5765   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -1.0317   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.6133   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9480    2.6268   -2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    1.0477   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
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  3  5  1  0
  3  2  1  0
  2  1  2  3
  8 50  1  0
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 41100  1  1
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  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
  2 54  1  0
  1 52  1  0
  1 53  1  0
 50108  1  6
 51109  1  0
 45104  1  6
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 48106  1  0
 48107  1  0
 43102  1  6
 44103  1  0
 22 75  1  0
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 29 81  1  0
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 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
M  END


  Mrv1652309042207002D          

 51 54  0  0  1  0            999 V2000
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    1.0635    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8813    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1792    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2213   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7839    2.8787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    3.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5461    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    4.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0584    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6313    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    5.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    6.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376    6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0188644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1

> <INCHI_KEY>
CVFZKEUWSYMHJD-GNTKXLQWSA-N

> <FORMULA>
C38H58O13

> <MOLECULAR_WEIGHT>
722.869

> <EXACT_MASS>
722.387741928

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.8074039127061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <JCHEM_LOGP>
1.7953599376666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.129870553713268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246831296725253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2948082528675293

> <JCHEM_POLAR_SURFACE_AREA>
176.50999999999996

> <JCHEM_REFRACTIVITY>
184.91270000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.587  14.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.985  12.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473  12.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.871  13.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.074  10.633   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.960  11.722   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.359  10.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.846   9.836   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.245   8.349   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.733   7.950   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.131   6.463   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.042   5.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.632   3.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.167   3.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.167   5.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.653   6.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.681   4.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.195   3.269   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.709   2.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.710   4.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.223   1.536   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.526   2.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.213   1.528   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.092  -0.007   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.362  -0.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.752  -0.217   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.241  -2.415   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.042   2.528   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.801   1.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.619   1.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.197   2.528   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.026   1.528   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.146  -0.007   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.877  -0.880   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.487  -0.217   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.713   2.333   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.072   3.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.607   3.951   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.197   5.374   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.108   6.463   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.619   5.963   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.619   7.503   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.821   9.039   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.309   8.640   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.423  10.527   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.512  11.615   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.999  11.217   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.398   9.729   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.088  12.306   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.935  10.925   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.537  12.413   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   13   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   12   42                                                  
CONECT   42   41                                                            
CONECT   43   10   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45    8   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(Acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₃

Average Mass

722.8690 Da

Monoisotopic Mass

722.38774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

InChI Identifier

InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1

InChI Key

CVFZKEUWSYMHJD-GNTKXLQWSA-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
Fusicoccum amygdali	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fusicoccane diterpenoid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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

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

163190868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0188644)

MOL for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D MOL for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D SDF for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D-SDF for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

PDB for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D PDB for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

SMILES for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

INCHI for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

Structure for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D Structure for NP0188644 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)