NP-MRD: Showing NP-Card for (1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate (NP0312964)

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Record Information

Version

2.0

Created at

2022-09-11 10:11:56 UTC

Updated at

2022-09-11 10:11:56 UTC

NP-MRD ID

NP0312964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

Description

(1R,2R,4R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate is found in Marrubium alysson. Based on a literature review very few articles have been published on (1R,2R,4R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212112D          

 54 58  0  0  1  0            999 V2000
    6.9505   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -5.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -8.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -8.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8769   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -4.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -9.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895  -10.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745  -11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389  -11.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238  -12.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443  -12.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292  -13.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937  -13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786  -14.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991  -14.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732  -13.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376  -14.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883  -13.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -8.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6016   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -9.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9070   -9.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -10.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2124   -9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -10.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5413  -11.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -10.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9003  -11.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -10.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9305  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9461    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  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  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 29 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  1  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -3.3783    7.9449   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    8.6155   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1454    5.7513   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    4.3033   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    3.4887   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.0377   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.2961    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    1.4894   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    0.0993   -0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1611   -0.2859   -1.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2751   -0.0852   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.9393   -2.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.6837   -3.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6210   -1.8432   -4.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.5470   -5.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.9133   -4.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3206    0.0971   -5.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -1.9246   -4.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -1.2731   -3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.4069   -3.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2275    0.9638   -3.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -1.7012   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -2.4563   -0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7225   -1.7005    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2399    4.0180    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    2.5255    4.9791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2579    3.0677    5.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.0241    4.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2789    0.4190    6.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.5944    3.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0039    1.1375    3.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    6.4457   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1606    0.1292   -4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -0.7723   -6.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -2.4799   -6.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    0.8538   -5.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.7791   -3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -2.2850   -5.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -1.0305   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.9239   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    1.1697   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -1.6728   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.2480   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -3.4369   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9936    1.2371    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7104    4.2941    4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2735    8.3500   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   10.3649   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   10.4102   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   10.4524    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51102  1  0
 52103  1  0
 54104  1  0
 54105  1  0
 54106  1  0
  1 55  1  0
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 39 90  1  6
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 41 91  1  6
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 46 97  1  0
 47 98  1  6
 48 99  1  0
 49100  1  6
 50101  1  0
 37 87  1  0
 36 86  1  0
M  END


  Mrv1652309112212112D          

 54 58  0  0  1  0            999 V2000
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    6.6150   -4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4589   -5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7878   -6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6318   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -8.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1402   -9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -9.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895  -10.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745  -11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389  -11.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238  -12.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443  -12.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292  -13.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937  -13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786  -14.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991  -14.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732  -13.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376  -14.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883  -13.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -8.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6016   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -9.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9070   -9.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -10.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2124   -9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -10.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5413  -11.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -10.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9003  -11.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -10.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9305  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9461    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  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  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 29 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  1  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCO[C@@H]2C[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC=C(C)C(OC)=C3)[C@@H](C2)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O16/c1-20-5-6-22(14-28(20)48-4)8-10-30(41)54-34-24(17-50-37-35(45)38(46,18-39)19-51-37)15-25(49-12-11-23-7-9-27(47-3)26(40)13-23)16-29(34)53-36-33(44)32(43)31(42)21(2)52-36/h5-10,13-14,21,24-25,29,31-37,39-40,42-46H,11-12,15-19H2,1-4H3/b10-8+/t21-,24+,25+,29+,31-,32+,33+,34+,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
YOMBEUFTRCIMGO-CRMMGSHYSA-N

> <FORMULA>
C38H52O16

> <MOLECULAR_WEIGHT>
764.818

> <EXACT_MASS>
764.325535594

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.36844191811473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.300368601

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.715149370725122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.992944967685553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790078769365

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999995

> <JCHEM_REFRACTIVITY>
189.73920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.974  -6.584   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.348  -7.991   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.816  -8.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.190  -9.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.658  -9.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.032 -11.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937 -12.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.311 -13.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.216 -15.026   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.779 -13.941   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.153 -15.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.621 -15.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.716 -14.263   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.343 -12.856   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.437 -11.610   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.897 -11.610   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.421 -10.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.637  -8.096   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.698  -8.096   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.204  -8.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.913 -10.145   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.378  -9.669   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.995 -16.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.900 -18.161   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.274 -19.568   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.179 -20.814   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.553 -22.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.458 -23.467   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.989 -23.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.895 -24.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.268 -25.958   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.173 -27.204   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.705 -27.043   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.737 -26.119   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.110 -27.526   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.831 -24.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.432 -18.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.058 -16.593   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.590 -16.432   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.495 -17.678   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.026 -17.517   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.932 -18.763   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.463 -18.602   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.305 -20.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.210 -21.416   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.774 -20.331   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.147 -21.738   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.868 -19.085   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.337 -19.246   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.753  -8.474   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.380  -7.067   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.911  -6.906   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.538  -5.499   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   22                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   15   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29                                                       
CONECT   38   25   39                                                       
CONECT   39   38   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2E)-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₂O₁₆

Average Mass

764.8180 Da

Monoisotopic Mass

764.32554 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCO[C@@H]2C[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC=C(C)C(OC)=C3)[C@@H](C2)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1O

InChI Identifier

InChI=1S/C38H52O16/c1-20-5-6-22(14-28(20)48-4)8-10-30(41)54-34-24(17-50-37-35(45)38(46,18-39)19-51-37)15-25(49-12-11-23-7-9-27(47-3)26(40)13-23)16-29(34)53-36-33(44)32(43)31(42)21(2)52-36/h5-10,13-14,21,24-25,29,31-37,39-40,42-46H,11-12,15-19H2,1-4H3/b10-8+/t21-,24+,25+,29+,31-,32+,33+,34+,35-,36-,37+,38+/m0/s1

InChI Key

YOMBEUFTRCIMGO-CRMMGSHYSA-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
Marrubium alysson	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Cyclitol or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.3	ChemAxon
pKa (Strongest Acidic)	9.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.52 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.74 m³·mol⁻¹	ChemAxon
Polarizability	80.37 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

163189514

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,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate (NP0312964)

MOL for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

3D MOL for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

3D SDF for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

3D-SDF for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

PDB for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

3D PDB for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

SMILES for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

INCHI for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

Structure for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)

3D Structure for NP0312964 ((1r,2r,4r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl (2e)-3-(3-methoxy-4-methylphenyl)prop-2-enoate)