NP-MRD: Showing NP-Card for 7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0269965)

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Record Information

Version

2.0

Created at

2022-09-08 15:36:22 UTC

Updated at

2022-09-08 15:36:22 UTC

NP-MRD ID

NP0269965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate

Description

7-Formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-tetrahydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate is found in Zygogynum acsmithii. Based on a literature review very few articles have been published on 7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-tetrahydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217362D          

 55 59  0  0  0  0            999 V2000
    6.5081   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5094   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2239   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9383   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6528   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2252   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9396   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0259   13.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4128   13.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8328   13.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   12.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7974   13.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9990   12.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9128   11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3105   11.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4820   11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9236   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7521    9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3652    9.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9674    9.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7959    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6204    8.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107    7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0113    8.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3982    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697    9.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9566   10.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1720   10.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0005    9.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5589   10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7743   10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6028    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2159    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    8.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2597    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882    7.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7013    6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6466    8.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8181    9.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3543   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7413   10.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1058   11.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6933   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 38 52  1  0  0  0  0
 25 52  1  0  0  0  0
 32 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 54  1  0  0  0  0
 54 55  1  0  0  0  0
 17 55  1  0  0  0  0
 21 55  1  0  0  0  0
M  END

     RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
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  -13.4915    1.3409    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0607   -0.7647   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -1.8305   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551   -1.1824   -2.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -2.2794   -2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.6900   -3.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.8521   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.6783   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -0.9790    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8127    0.1025    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.2673    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3643    0.8039    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7680    2.1190    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.4233    1.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.8630    1.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9374   -0.6210    4.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4529   -0.5487   -3.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3586   -0.5953    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    1.1761    3.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    0.5668    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    2.2941    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.4779    4.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.8835    3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    2.8710    3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2907    2.2790   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.2046    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1426   -0.5264   -4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -0.6955   -4.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615   -0.6744   -4.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999   -0.5950   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426   -0.7136   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100   -1.1098   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873    0.6018   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6081   -2.8519    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -1.8584    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1106   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    0.0867   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 54 24  1  0
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 23 21  1  0
 21 22  1  6
 21 20  1  0
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 24 25  1  0
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 50 51  2  0
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 18 17  1  0
 52 25  1  0
 21 55  1  0
 52 32  1  0
 51 44  1  0
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 17 87  1  1
 55121  1  6
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 22 88  1  0
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 25 92  1  1
 27 93  1  0
 29 94  1  0
 30 95  1  6
 31 96  1  0
 32 97  1  6
 34 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
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 36104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  6
 42109  1  0
 43110  1  0
 45111  1  0
 46112  1  0
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
M  END


  Mrv1652309082217362D          

 55 59  0  0  0  0            999 V2000
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    7.2226   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5094   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2239   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9383   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6528   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2252   11.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9396   12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0259   13.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4128   13.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8328   13.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7974   13.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9990   12.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9128   11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3105   11.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4820   11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9236   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7521    9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3652    9.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9674    9.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7959    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6204    8.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107    7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0113    8.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3982    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697    9.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9566   10.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0005    9.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5589   10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7743   10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6028    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2159    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    8.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2597    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882    7.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7013    6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6466    8.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8181    9.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3543   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7413   10.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1058   11.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6933   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 38 52  1  0  0  0  0
 25 52  1  0  0  0  0
 32 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 54  1  0  0  0  0
 54 55  1  0  0  0  0
 17 55  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCC1C2OC(OC2(C)OC1=O)C1C(C=O)=CC(O)C2C(C)(C)CCC(OC(=O)C=CC3=CC=C(OC)C=C3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-41-46(5,54-42(35)50)55-43(53-41)39-33(31-47)30-36(48)40-44(2,3)29-28-37(45(39,40)4)52-38(49)27-24-32-22-25-34(51-6)26-23-32/h14-15,22-27,30-31,35-37,39-41,43,48H,7-13,16-21,28-29H2,1-6H3

> <INCHI_KEY>
MCVAPTMLHAVOLH-UHFFFAOYSA-N

> <FORMULA>
C46H66O9

> <MOLECULAR_WEIGHT>
763.025

> <EXACT_MASS>
762.470683705

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00294332307251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-tetrahydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
10.698157175333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48373734669132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0246132845572165

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
215.5157

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.148  23.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.482  22.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.816  23.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.149  22.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.483  23.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.817  22.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.151  23.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.484  22.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.818  23.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.152  22.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.485  23.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.819  22.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.153  23.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.486  22.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.820  23.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.154  22.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.487  23.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.648  24.562   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.504  25.592   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      35.155  24.882   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.925  23.548   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.955  24.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      37.331  22.922   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.171  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.315  20.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.780  20.836   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.100  22.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      41.564  22.818   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      40.924  19.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.604  18.299   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      41.748  17.268   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      39.139  17.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.819  16.317   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.358  16.263   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.033  14.792   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.354  15.841   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.210  16.871   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.530  18.378   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      35.386  19.408   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      33.921  18.932   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.601  17.426   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      32.777  19.963   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.312  19.487   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.992  17.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.136  16.950   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.816  15.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.351  14.968   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      30.031  13.461   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      31.176  12.431   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.207  15.998   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.527  17.505   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.995  18.854   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.850  19.884   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      35.664  21.070   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      34.894  22.404   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   55                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   54                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   52                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   44                                                       
CONECT   52   38   25   32   53                                             
CONECT   53   52                                                            
CONECT   54   24   55                                                       
CONECT   55   54   17   21                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
7-Formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-tetrahydro-2H-furo[2,3-D][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₆H₆₆O₉

Average Mass

763.0250 Da

Monoisotopic Mass

762.47068 Da

IUPAC Name

7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-tetrahydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2H-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCC1C2OC(OC2(C)OC1=O)C1C(C=O)=CC(O)C2C(C)(C)CCC(OC(=O)C=CC3=CC=C(OC)C=C3)C12C

InChI Identifier

InChI=1S/C46H66O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-41-46(5,54-42(35)50)55-43(53-41)39-33(31-47)30-36(48)40-44(2,3)29-28-37(45(39,40)4)52-38(49)27-24-32-22-25-34(51-6)26-23-32/h14-15,22-27,30-31,35-37,39-41,43,48H,7-13,16-21,28-29H2,1-6H3

InChI Key

MCVAPTMLHAVOLH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zygogynum acsmithii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Fatty acid ester
Ketal
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Gamma butyrolactone
Benzenoid
Dicarboxylic acid or derivatives
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aldehyde
Organooxygen compound
Organic oxide
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	10.7	ChemAxon
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	215.52 m³·mol⁻¹	ChemAxon
Polarizability	89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74820601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0269965)

MOL for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D MOL for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D SDF for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

PDB for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D PDB for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

SMILES for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

INCHI for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

Structure for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D Structure for NP0269965 (7-formyl-8-[6-(hexadec-7-en-1-yl)-3a-methyl-5-oxo-dihydro-2h-furo[2,3-d][1,3]dioxol-2-yl]-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl 3-(4-methoxyphenyl)prop-2-enoate)