NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0258786)

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Record Information

Version

2.0

Created at

2022-09-08 00:24:44 UTC

Updated at

2022-09-08 00:24:44 UTC

NP-MRD ID

NP0258786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Description

Lanceocrepidiaside C belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. [(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Crepidiastrum lanceolatum. Based on a literature review very few articles have been published on Lanceocrepidiaside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202242D          

 51 56  0  0  1  0            999 V2000
   -0.1007   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6996   -1.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1541   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    1.8630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2844    1.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.7705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1807    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    5.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    5.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    3.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2286    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    3.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8563    3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4361    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.4569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -3.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897   -4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6806   -5.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -4.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -5.4187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3906   -6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -5.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1453   -5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -4.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3912   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.6526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 13 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
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  1  0  0  0
 38 51  1  0  0  0  0
 51  2  1  1  0  0  0
  6 51  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
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   -4.1981   -2.5083    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4056   -0.1608    3.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    1.0055    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4991    0.4744    1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    2.7787    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051    2.7590    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241    2.8626    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4538    2.8427   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863    2.7179   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2412    2.7020   -2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8503    2.6348   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -1.9835    1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5830    0.2018   -4.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.0570   -2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7539    2.8921   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 37 35  1  0
 49 40  1  0
  7 34  1  0
 51  6  1  0
 30 11  1  0
 25 19  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 33 76  1  0
 33 77  1  0
 32 75  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  1
 13 59  1  1
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 28 71  1  1
 29 72  1  0
 30 73  1  6
 31 74  1  0
  7 55  1  1
  6 54  1  6
  1 52  1  0
  1 53  1  0
 51 95  1  1
 38 83  1  6
 37 81  1  0
 37 82  1  0
 40 84  1  6
 42 85  1  6
 43 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  1
 46 90  1  0
 47 91  1  1
 48 92  1  0
 49 93  1  1
 50 94  1  0
M  END


  Mrv1652309082202242D          

 51 56  0  0  1  0            999 V2000
   -0.1007   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6996   -1.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1541   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    1.8630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2844    1.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.7705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1807    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    5.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    5.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    3.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2286    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    3.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8563    3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4361    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.4569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -3.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897   -4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6806   -5.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -4.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -5.4187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3906   -6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -5.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1453   -5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -4.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3912   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.6526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 13 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
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  1  0  0  0
 38 51  1  0  0  0  0
 51  2  1  1  0  0  0
  6 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CC=C(CO[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O16/c1-14-9-20(48-35-31(44)28(41)26(39)21(11-36)49-35)24-15(2)33(45)51-32(24)25-17(5-8-19(14)25)12-47-34-30(43)29(42)27(40)22(50-34)13-46-23(38)10-16-3-6-18(37)7-4-16/h3-7,20-22,24-32,34-37,39-44H,2,8-13H2,1H3/t20-,21+,22+,24+,25-,26+,27+,28-,29-,30+,31+,32-,34+,35+/m0/s1

> <INCHI_KEY>
NWAICQLPBNMFRL-CFLGGORVSA-N

> <FORMULA>
C35H44O16

> <MOLECULAR_WEIGHT>
720.721

> <EXACT_MASS>
720.262935337

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.00079979936771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
-1.2799742876666687

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911460753235179

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.494752473202066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083545501515

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999993

> <JCHEM_REFRACTIVITY>
171.87610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

> <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      -0.188  -3.392   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.097  -2.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.166  -1.005   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.038  -0.045   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.651  -0.596   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.499  -1.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.039  -1.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.888  -0.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.346   0.846   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.325   2.036   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.783   3.478   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.264   3.730   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.723   5.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.204   5.424   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.663   6.866   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.144   7.118   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.834   5.928   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.397   8.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.917   8.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.895   7.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.414   7.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.955   9.317   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.474   9.569   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.977  10.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.458  10.254   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.701   6.361   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.160   7.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.220   6.109   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.198   7.298   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.762   4.667   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.281   4.415   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.372  -1.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.441  -2.544   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.999  -3.085   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.657  -4.586   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.861  -5.546   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.269  -5.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.882  -4.586   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.678  -5.546   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.907  -7.069   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.341  -7.632   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.570  -9.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.004  -9.717   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.208  -8.757   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.366 -10.115   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.596 -11.638   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.933  -9.552   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.271 -10.512   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.703  -8.029   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.730  -7.467   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.539  -3.085   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    7   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₁₆

Average Mass

720.7210 Da

Monoisotopic Mass

720.26294 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(3aR,4S,9aR,9bR)-6-methyl-3-methylidene-2-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

CC1=C2CC=C(CO[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H44O16/c1-14-9-20(48-35-31(44)28(41)26(39)21(11-36)49-35)24-15(2)33(45)51-32(24)25-17(5-8-19(14)25)12-47-34-30(43)29(42)27(40)22(50-34)13-46-23(38)10-16-3-6-18(37)7-4-16/h3-7,20-22,24-32,34-37,39-44H,2,8-13H2,1H3/t20-,21+,22+,24+,25-,26+,27+,28-,29-,30+,31+,32-,34+,35+/m0/s1

InChI Key

NWAICQLPBNMFRL-CFLGGORVSA-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
Crepidiastrum lanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	-1.3	ChemAxon
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.88 m³·mol⁻¹	ChemAxon
Polarizability	73 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

C00034023

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

102465586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0258786)

MOL for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0258786 ([(2r,3s,4s,5r,6r)-6-{[(3ar,4s,9ar,9br)-6-methyl-3-methylidene-2-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)