NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0330932)

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Record Information

Version

2.0

Created at

2022-09-12 16:45:46 UTC

Updated at

2022-09-12 16:45:47 UTC

NP-MRD ID

NP0330932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Phlomis armeniaca and Phlomis linearis. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218452D          

 54 58  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  1  0  0  0
  4 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  6  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    2.1938   -3.7699    3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -2.5573    4.1105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5529   -1.3839    3.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -1.4667    2.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5830   -0.2497    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -0.3763    0.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1460    0.3907   -0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4007   -0.2388   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.5210   -0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1269   -2.0168   -0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8850   -2.3269    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -2.5837   -1.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3452   -2.8547   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -4.0574   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -5.2232   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -5.6261   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -5.3105   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -5.7246    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -6.4763    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -6.8982    1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -6.8133   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -7.5594   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -6.3878   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.7532   -2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.7308   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1556   -0.0036   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -0.9035   -2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.2030   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3595    1.4089   -1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.6209   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.6039   -2.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    3.8880   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    3.9984   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    5.2351    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    5.2019    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    6.3329    2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403    7.5775    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    8.6957    2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    7.6264    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    8.8395   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    6.4593   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.6890   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    1.7779   -1.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7356    3.1575   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.7227   -1.7421 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9044   -0.2470   -2.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.1155   -0.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1814    1.0747    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6709    3.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5197   -2.7713    2.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.8764    4.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450   -2.4627    4.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -2.7588    4.9614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4523   -2.4791    6.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.4175    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -4.5230    3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -4.2012    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -2.4509    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -2.2560    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -1.4722    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.4905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -0.1346    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.4817   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -2.2200    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -3.5146   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -3.9498   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -4.3520   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -6.1376   -3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -5.0186   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -4.7366    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -5.5060    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -7.4422    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -7.8310   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -6.6401   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -1.0903   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    0.4378   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.7893   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -1.6466   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.3039   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    4.7956   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.0554    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    4.2468    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    6.3047    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    9.6246    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    9.6694    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    6.5392   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.6335   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    3.6743   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    3.8117   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    3.0893   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    1.2349   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.2267   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -0.7596   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    1.1889    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810   -0.7981    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -2.8318    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -0.9110    5.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -2.1380    5.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -3.8462    4.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -3.1330    6.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53 99  1  1
 54100  1  0
M  END


  Mrv1652309122218452D          

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   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  1  0  0  0
  4 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0330932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O19/c1-14-24(42)26(44)28(46)34(49-14)54-32-27(45)25(43)15(2)50-35(32)53-31-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)30(31)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
BHIVONXIYZYGEJ-NTQYHSIGSA-N

> <FORMULA>
C35H46O19

> <MOLECULAR_WEIGHT>
770.734

> <EXACT_MASS>
770.263329261

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01003330327569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.09549968133333367

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643093275061949

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010176184443004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989429

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
179.27270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -28.007 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -28.007  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   12   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    9   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42    7   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47                                                            
CONECT   49    4   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₉

Average Mass

770.7340 Da

Monoisotopic Mass

770.26333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H46O19/c1-14-24(42)26(44)28(46)34(49-14)54-32-27(45)25(43)15(2)50-35(32)53-31-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)30(31)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1

InChI Key

BHIVONXIYZYGEJ-NTQYHSIGSA-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
Phlomis armeniaca	LOTUS Database	35616633
Phlomis linearis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

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

101533037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0330932)

MOL for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0330932 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)