NP-MRD: Showing NP-Card for [(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate (NP0227457)

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Record Information

Version

2.0

Created at

2022-09-06 06:47:16 UTC

Updated at

2022-09-06 06:47:16 UTC

NP-MRD ID

NP0227457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate

Description

[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]Octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. [(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate is found in Daphne genkwa. Based on a literature review very few articles have been published on [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]Octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208472D          

 47 52  0  0  1  0            999 V2000
    0.7997   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -1.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3875   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9664   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4210   -1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6970   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.6216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0367   -0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7866   -0.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1056   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2846    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8854   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1869   -2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.9454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0628   -3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8516   -1.9264    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  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  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 18 17  1  1  0  0  0
  4 18  1  0  0  0  0
 19 18  1  1  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  6  0  0  0
 39 46  1  0  0  0  0
  8 46  1  0  0  0  0
 10 47  1  0  0  0  0
  4 47  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -4.2490    4.4465    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    3.2475    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    3.2253    3.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    1.9785    1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3837    1.1247    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.2871    1.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2959   -1.1209    2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -0.2522    0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9939   -0.4237   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    0.6903   -0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0283    0.3292   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    0.9980   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.6350   -2.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767   -0.3981   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9822   -1.0608   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129   -0.6951   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.7501   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    2.1355   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1555    1.0783    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3794    1.2087   -1.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8677    0.4811   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    0.9249   -0.9465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4332    1.2580    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    1.7118   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.4205   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    2.0464   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    2.8831   -3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    1.7825   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.9115   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0304   -0.1923   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681   -0.4386   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -1.3110    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759   -1.6648    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2131   -0.8733    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1356    0.5940    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1146    1.0696    3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1166   -1.6642    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -1.8220    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.5054    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    1.8060   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8797    1.1606   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2788   -0.6956   -3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993   -1.8726   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7970    3.1041   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.3714    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7130    1.4446   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4713    2.2886   -2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2793    1.2036   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5314   -1.5043    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0534    0.9075    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1302   -1.5955   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 28  2  0
 28 26  1  0
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 24 22  1  0
 22 23  1  1
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  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  1  0
 43 41  1  0
 41 42  1  0
 41 39  1  0
 39 40  1  1
 39 37  1  0
 37 38  1  0
  4  2  1  1
  2  3  1  0
  2  1  2  3
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 37 22  1  0
 16 11  1  0
  8 19  1  0
 39 46  1  0
  4 18  1  0
  9 10  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 35 79  1  0
 35 80  1  0
 34 77  1  0
 34 78  1  0
 33 76  1  0
 32 75  1  0
 31 74  1  0
 30 73  1  0
 29 72  1  0
 28 71  1  0
 24 69  1  0
 24 70  1  0
 23 68  1  0
 20 66  1  6
 21 67  1  0
 19 65  1  1
 18 64  1  6
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  7 58  1  0
 46 95  1  6
 45 93  1  0
 45 94  1  0
 43 89  1  6
 44 90  1  0
 44 91  1  0
 44 92  1  0
 41 87  1  6
 42 88  1  0
 40 86  1  0
 37 84  1  6
 38 85  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
M  END


  Mrv1652309062208472D          

 47 52  0  0  1  0            999 V2000
    0.7997   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -1.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3875   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9664   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4210   -1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6970   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.6216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0367   -0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7866   -0.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0966    0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1056   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2846    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8854   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1869   -2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.9454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0628   -3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8516   -1.9264    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  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  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 18 17  1  1  0  0  0
  4 18  1  0  0  0  0
 19 18  1  1  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  6  0  0  0
 39 46  1  0  0  0  0
  8 46  1  0  0  0  0
 10 47  1  0  0  0  0
  4 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C=C\C=C\C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3O[C@@]4(O[C@]3(C[C@@H](C)[C@]2(O4)[C@@H]2C[C@H](C)[C@H](O)[C@@]2(O)[C@@H]1O)C(C)=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,39-43H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
HGYCSHGYYIOROD-CWWWEMRHSA-N

> <FORMULA>
C37H48O10

> <MOLECULAR_WEIGHT>
652.781

> <EXACT_MASS>
652.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.94033062879812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate

> <JCHEM_LOGP>
4.342734227666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713747260923832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848161786409031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3652976502540044

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
175.22340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.493  -6.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.240  -4.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.713  -5.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.895  -3.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.723  -4.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.336  -3.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.804  -3.606   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.950  -1.907   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.653  -2.722   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.976  -2.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.034  -1.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.594   0.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.652   1.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.150   1.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.590  -0.276   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.532  -1.395   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.224  -0.832   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.650  -1.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.069  -0.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.468  -0.546   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.047   0.881   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.503  -1.687   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.930  -2.265   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.385  -0.424   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.919  -0.556   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.801   0.706   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.148   2.101   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.335   0.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.217   1.837   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.751   1.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.633   2.967   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.167   2.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.049   4.098   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.583   3.966   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.465   5.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.999   5.096   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.257  -3.207   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.519  -4.088   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.915  -3.962   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.216  -4.786   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.805  -5.498   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.984  -6.489   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.689  -5.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.268  -7.296   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.504  -4.562   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.513  -3.383   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.456  -3.596   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18   47                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19   46                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   17   47                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10   18                                                       
CONECT   18   17    4   19                                                  
CONECT   19   18    8   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   46                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   39    8                                                  
CONECT   47   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-Pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0,.0,.0,]octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoic acid	Generator

Chemical Formula

C₃₇H₄₈O₁₀

Average Mass

652.7810 Da

Monoisotopic Mass

652.32475 Da

IUPAC Name

[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C=C\C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3O[C@@]4(O[C@]3(C[C@@H](C)[C@]2(O4)[C@@H]2C[C@H](C)[C@H](O)[C@@]2(O)[C@@H]1O)C(C)=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,39-43H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37+/m0/s1

InChI Key

HGYCSHGYYIOROD-CWWWEMRHSA-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
Daphne genkwa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
1,3-dioxepane
Fatty acid ester
Dioxepane
Ortho ester
Carboxylic acid orthoester
Meta-dioxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Meta-dioxolane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Orthocarboxylic acid derivative
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.34	ChemAxon
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.22 m³·mol⁻¹	ChemAxon
Polarizability	71.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

163192986

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate (NP0227457)

MOL for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

3D MOL for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

3D SDF for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

3D-SDF for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

PDB for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

3D PDB for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

SMILES for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

INCHI for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

Structure for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)

3D Structure for NP0227457 ([(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate)