NP-MRD: Showing NP-Card for (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0183200)

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Record Information

Version

2.0

Created at

2022-09-03 22:03:52 UTC

Updated at

2022-09-03 22:03:53 UTC

NP-MRD ID

NP0183200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Fusicoccin A 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)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate is found in Diaporthe amygdali. (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate was first documented in 2020 (PMID: 33146997). Based on a literature review a significant number of articles have been published on Fusicoccin A (PMID: 34413451) (PMID: 33043180) (PMID: 34108468) (PMID: 36012791) (PMID: 34745529) (PMID: 34447561).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200032D          

 48 51  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
    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
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    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
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    5.2615    4.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0480    5.6392    0.0000 C   0  0  2  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
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  1  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
    6.8849   -2.3844   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -1.3089   -3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.3588   -2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -2.7579   -2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -1.0606   -3.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.4172   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.2877   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.7999   -0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
  8 47  1  0
 47 48  1  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 40  1  0
 40 41  1  0
 12 13  1  0
 13 14  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 28 29  1  0
 28 35  1  0
 40 10  1  0
 25 13  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 30 81  1  0
 30 82  1  0
 29 80  1  1
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  1
 36 91  1  1
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  6
 39 96  1  0
 12 62  1  6
 10 61  1  6
  8 60  1  6
  7 58  1  0
  7 59  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  5 57  1  0
  2 51  1  0
  1 49  1  0
  1 50  1  0
 47103  1  1
 48104  1  0
 42 99  1  1
 45100  1  0
 45101  1  0
 45102  1  0
 40 97  1  1
 41 98  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
M  END


  Mrv1652309042200032D          

 48 51  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
    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  2  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
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  1  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0183200

> <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](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33-,34-,36+/m1/s1

> <INCHI_KEY>
KXTYBXCEQOANSX-PUESDPPPSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.832

> <EXACT_MASS>
680.377177243

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.24758194299724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.3542345273333347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114689241138223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244497904529654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0107386395892135

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
175.76120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4R,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-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       8.042   2.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.801   1.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.619   1.939   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.197   2.528   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.026   1.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.146  -0.007   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.877  -0.880   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.487  -0.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.713   2.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.072   3.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.607   3.951   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.197   5.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.108   6.463   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.619   5.963   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.619   7.503   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.821   9.039   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.309   8.640   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.423  10.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.512  11.615   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.999  11.217   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.398   9.729   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.088  12.306   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.935  10.925   0.000  0.00  0.00           C+0
HETATM   48  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   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   25                                                  
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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   13   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   12   39                                                  
CONECT   39   38                                                            
CONECT   40   10   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42    8   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₂

Average Mass

680.8320 Da

Monoisotopic Mass

680.37718 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](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

InChI Identifier

InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33-,34-,36+/m1/s1

InChI Key

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038579

Chemspider ID

65793410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Horvath M, Petrvalska O, Herman P, Obsilova V, Obsil T: 14-3-3 proteins inactivate DAPK2 by promoting its dimerization and protecting key regulatory phosphosites. Commun Biol. 2021 Aug 19;4(1):986. doi: 10.1038/s42003-021-02518-y. [PubMed:34413451 ]
Lentini Santo D, Petrvalska O, Obsilova V, Ottmann C, Obsil T: Stabilization of Protein-Protein Interactions between CaMKK2 and 14-3-3 by Fusicoccins. ACS Chem Biol. 2020 Nov 20;15(11):3060-3071. doi: 10.1021/acschembio.0c00821. Epub 2020 Nov 4. [PubMed:33146997 ]
Sengupta A, Liriano J, Bienkiewicz EA, Miller BG, Frederich JH: Probing the 14-3-3 Isoform-Specificity Profile of Protein-Protein Interactions Stabilized by Fusicoccin A. ACS Omega. 2020 Sep 24;5(39):25029-25035. doi: 10.1021/acsomega.0c01454. eCollection 2020 Oct 6. [PubMed:33043180 ]
Faylo JL, van Eeuwen T, Kim HJ, Gorbea Colon JJ, Garcia BA, Murakami K, Christianson DW: Structural insight on assembly-line catalysis in terpene biosynthesis. Nat Commun. 2021 Jun 9;12(1):3487. doi: 10.1038/s41467-021-23589-9. [PubMed:34108468 ]
Hilario S, Goncalves MFM, Fidalgo C, Tacao M, Alves A: Genome Analyses of Two Blueberry Pathogens: Diaportheamygdali CAA958 and Diaporthe eres CBS 160.32. J Fungi (Basel). 2022 Jul 29;8(8):804. doi: 10.3390/jof8080804. [PubMed:36012791 ]
Falcicchio M, Ward JA, Chothia SY, Basran J, Mohindra A, Macip S, Roversi P, Doveston RG: Cooperative stabilisation of 14-3-3sigma protein-protein interactions via covalent protein modification. Chem Sci. 2021 Sep 6;12(39):12985-12992. doi: 10.1039/d1sc02120f. eCollection 2021 Oct 13. [PubMed:34745529 ]
Bellamy-Carter J, Mohata M, Falcicchio M, Basran J, Higuchi Y, Doveston RG, Leney AC: Discovering protein-protein interaction stabilisers by native mass spectrometry. Chem Sci. 2021 Jul 7;12(32):10724-10731. doi: 10.1039/d1sc01450a. eCollection 2021 Aug 18. [PubMed:34447561 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0183200)

MOL for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D MOL for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D SDF for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D-SDF for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

PDB for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D PDB for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

SMILES for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

INCHI for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

Structure for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D Structure for NP0183200 ((2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-8-{[(2s,3r,4r,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)