NP-MRD: Showing NP-Card for methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0256451)

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Record Information

Version

2.0

Created at

2022-09-07 21:16:56 UTC

Updated at

2022-09-07 21:16:56 UTC

NP-MRD ID

NP0256451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate

Description

(2S,3R,4S)-3-Vinyl-2-[6-O-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylic acid methyl ester belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on (2S,3R,4S)-3-Vinyl-2-[6-O-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223162D          

 53 58  0  0  1  0            999 V2000
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7403    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0993    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8173    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9833    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353    2.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3423    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6862    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3891   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8792    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6092   -0.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.4013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5051   -2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8912   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -2.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -3.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 15 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 48 53  2  0  0  0  0
 45 53  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    2.0966    0.0912    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    0.1272   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -1.0767   -0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636   -1.0757   -2.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170   -1.5698   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -0.7272   -2.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3156   -0.6394   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.2900   -0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2424   -0.8384    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -0.4134    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.7764    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.5022    2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -0.3898    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615    0.3505    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8395    0.7409    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4049    1.5347   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7075    1.9146    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2520    2.7076   -0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5005    3.1162   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4870    1.5346    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8102    1.9474    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9207    0.7521    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6937    0.3536    3.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0763   -0.4472    4.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008    0.3677    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -0.6232   -2.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8382    0.5260   -2.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.6493   -2.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8196   -2.9041   -2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7109   -0.1504   -4.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.7457   -3.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -2.7137   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -3.7681   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -4.8586   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898   -3.6454    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -4.7067    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -1.3947   -0.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7475   -0.4703   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    0.8881   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.9154   -1.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    3.2013   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    3.5533   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.5254    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.1935    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    0.4733    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    1.2604    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    1.0458    3.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    2.0890    4.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    3.3985    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    3.6419    2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.5820    1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.8827    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.9534    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7227    0.2961   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3766    4.6691    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
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  4  3  1  0
  3  2  1  0
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  3 39  1  0
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 48 53  2  0
 53 52  1  0
 52 51  2  0
 51 50  1  0
 50 49  2  0
 39 34  1  0
 46 41  1  0
 49 48  1  0
 30  6  1  0
 53 45  1  0
 25 15  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 33 80  1  0
  4 58  1  6
  6 59  1  6
  8 60  1  1
  9 61  1  0
  9 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 31 79  1  0
  3 57  1  1
  2 56  1  0
  1 54  1  0
  1 55  1  0
 39 84  1  1
 40 85  1  0
 40 86  1  0
 43 87  1  0
 44 88  1  0
 47 89  1  0
 52 93  1  0
 51 92  1  0
 50 91  1  0
 49 90  1  0
M  END


  Mrv1652309072223162D          

 53 58  0  0  1  0            999 V2000
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7403    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0993    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8173    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9833    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353    2.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3423    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6862    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3891   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8792    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6092   -0.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.4013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5051   -2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8912   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -2.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -3.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 15 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 48 53  2  0  0  0  0
 45 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC1=NC=CC2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O13/c1-5-20-23(16-26-31-22(12-13-39-26)21-8-6-7-9-25(21)40-31)24(36(46)49-4)17-51-37(20)53-38-35(45)34(44)33(43)29(52-38)18-50-30(41)11-10-19-14-27(47-2)32(42)28(15-19)48-3/h5-15,17,20,23,29,33-35,37-38,40,42-45H,1,16,18H2,2-4H3/b11-10+/t20-,23+,29-,33-,34+,35-,37+,38+/m1/s1

> <INCHI_KEY>
YNILQZYTLAIKRM-BFRRSTDVSA-N

> <FORMULA>
C38H40N2O13

> <MOLECULAR_WEIGHT>
732.739

> <EXACT_MASS>
732.253039356

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4816863999684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4S)-3-ethenyl-4-({9H-pyrido[3,4-b]indol-1-yl}methyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
3.1115770633333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.191947596897693

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288326090883604

> <JCHEM_PKA_STRONGEST_BASIC>
5.662019122418493

> <JCHEM_POLAR_SURFACE_AREA>
208.35

> <JCHEM_REFRACTIVITY>
187.18409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5R,6S)-5-ethenyl-4-{9H-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.899   0.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.881  -1.655   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.912  -0.511   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.418  -0.831   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.449   0.314   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.955  -0.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.985   1.138   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.492   0.818   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.522   1.962   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.046   3.427   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.029   1.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.059   2.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.565   2.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.596   3.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.102   3.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.133   4.435   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.639   4.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.578   1.826   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.084   1.506   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.548   0.681   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.023  -0.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.993  -1.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.041   1.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.431  -1.471   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.937  -1.791   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.400  -2.616   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.876  -4.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.894  -2.296   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.864  -3.440   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.357  -3.120   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.790  -5.089   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.284  -4.768   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.266  -6.553   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.235  -7.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   15                                                       
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    6   31                                                  
CONECT   31   30                                                            
CONECT   32    4   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48   45                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S)-3-Vinyl-2-[6-O-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-b-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylate methyl ester	Generator
(2S,3R,4S)-3-Vinyl-2-[6-O-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-b-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylic acid methyl ester	Generator
(2S,3R,4S)-3-Vinyl-2-[6-O-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylate methyl ester	Generator
(2S,3R,4S)-3-Vinyl-2-[6-O-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylate methyl ester	Generator
(2S,3R,4S)-3-Vinyl-2-[6-O-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyloxy]-3,4-dihydro-4-(9H-pyrido[3,4-b]indole-1-ylmethyl)-2H-pyran-5-carboxylic acid methyl ester	Generator

Chemical Formula

C₃₈H₄₀N₂O₁₃

Average Mass

732.7390 Da

Monoisotopic Mass

732.25304 Da

IUPAC Name

methyl (2S,3R,4S)-3-ethenyl-4-({9H-pyrido[3,4-b]indol-1-yl}methyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5R,6S)-5-ethenyl-4-{9H-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC1=NC=CC2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C38H40N2O13/c1-5-20-23(16-26-31-22(12-13-39-26)21-8-6-7-9-25(21)40-31)24(36(46)49-4)17-51-37(20)53-38-35(45)34(44)33(43)29(52-38)18-50-30(41)11-10-19-14-27(47-2)32(42)28(15-19)48-3/h5-15,17,20,23,29,33-35,37-38,40,42-45H,1,16,18H2,2-4H3/b11-10+/t20-,23+,29-,33-,34+,35-,37+,38+/m1/s1

InChI Key

YNILQZYTLAIKRM-BFRRSTDVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Harman
Pyridoindole
Beta-carboline
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Secoiridoid-skeleton
Aromatic monoterpenoid
Monoterpenoid
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Alkaloid or derivatives
Indole or derivatives
Indole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Phenol
Sugar acid
Pyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Benzenoid
Monosaccharide
Pyrrole
Methyl ester
Heteroaromatic compound
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Azacycle
Oxacycle
Ether
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen 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	3.11	ChemAxon
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	5.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.35 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	187.18 m³·mol⁻¹	ChemAxon
Polarizability	75.48 Å³	ChemAxon
Number of Rings	6	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

101006151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0256451)

MOL for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D MOL for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D SDF for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D-SDF for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

PDB for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D PDB for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

SMILES for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

INCHI for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

Structure for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D Structure for NP0256451 (methyl (4s,5r,6s)-5-ethenyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)