NP-MRD: Showing NP-Card for 5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0193834)

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Record Information

Version

2.0

Created at

2022-09-04 11:23:25 UTC

Updated at

2022-09-04 11:23:25 UTC

NP-MRD ID

NP0193834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Tubuloside A belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Cistanche deserticola and Cistanche tubulosa. Tubuloside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523092D          

 58 62  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 36 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -4.2353   -2.3075    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.7159    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -3.8004    1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.9415    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -2.3881    1.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3403   -2.5928   -0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5030   -3.3746   -0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -4.6014   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -5.4041   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.7193   -3.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -3.8692   -3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -3.2057   -4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -3.3675   -5.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -2.6789   -6.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -4.2170   -5.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -4.4226   -6.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -4.8932   -4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -1.4340   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.3838   -0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0900    0.8237   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    1.9296   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    3.0110   -1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7877    4.0005   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    5.0748   -1.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3171    6.2927   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    6.5711    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    5.2915   -2.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3544    4.7365   -3.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    4.8383   -1.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5713    5.7836   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    3.4871   -1.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6838    2.5268   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -0.0453    1.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0907    0.2517    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    1.5500    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    2.2754    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    1.7961    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    2.7485    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    4.0960    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    4.7882    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    6.0899    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    6.6864    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    7.9872    2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    6.0324    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    6.6628    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    4.7570    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.2910    2.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4339   -1.5307    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.4829    3.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584   -2.7329    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -2.9380    4.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6673   -4.4071    4.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -2.1854    5.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9189   -0.0408    6.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9597    0.7465    4.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -3.2524    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -1.6158    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -1.7948   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -3.3617    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.1935    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -5.1585   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -4.3990   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -6.3876   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -5.5722   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.6995   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -2.5486   -4.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -2.7146   -7.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -3.9511   -7.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -5.5561   -4.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -0.5357    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.9905   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.5613   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    2.6947   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    4.8628   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    6.0965    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    7.1812   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    7.4974    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    6.3932   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    4.3040   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    4.7907   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    5.3655   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    3.4745   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    1.7868   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    0.8041    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    0.8553   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.4663   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    4.3837    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    6.6089    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    8.4746    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    7.6074    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    4.2393    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.1041    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.2553    4.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0193834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(COC3OC(CO)C(O)C(O)C3O)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3

> <INCHI_KEY>
KZLDMAIXPXOZCX-UHFFFAOYSA-N

> <FORMULA>
C37H48O21

> <MOLECULAR_WEIGHT>
828.77

> <EXACT_MASS>
828.268808566

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.62120936326916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.5102848750000002

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643122387855554

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010185000314584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054999125084

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
189.96790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    3  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
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HETATM   56  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    7   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33                                                            
CONECT   35   21   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   36    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    4   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₂₁

Average Mass

828.7700 Da

Monoisotopic Mass

828.26881 Da

IUPAC Name

5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(COC3OC(CO)C(O)C(O)C3O)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3

InChI Key

KZLDMAIXPXOZCX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cistanche deserticola	LOTUS Database	35616633
Cistanche tubulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	0.98	ALOGPS
logP	-0.51	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.97 m³·mol⁻¹	ChemAxon
Polarizability	81.62 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

73818350

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0193834)

MOL for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0193834 (5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)