NP-MRD: Showing NP-Card for 4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0292149)

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Record Information

Version

2.0

Created at

2022-09-09 23:33:05 UTC

Updated at

2022-09-09 23:33:06 UTC

NP-MRD ID

NP0292149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

4-({4,5-Dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate 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. 4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Phlomis armeniaca and Phlomis linearis. 4-({4,5-Dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514062D          

 54 58  0  0  0  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  0  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  0  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  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  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
   -7.8592   -1.2375    0.0000 C   0  0  0  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
   -8.5737   -1.6500    0.0000 C   0  0  0  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
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  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  0  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  0  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  0  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
   -5.0013   -2.8875    0.0000 C   0  0  0  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  0  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  0  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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    0.4565    1.5271   -4.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.6294   -3.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1340    0.3320   -2.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.3663   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0486   -0.8025   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.5109    0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8036   -0.9949    1.7021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7542   -0.3421    2.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -2.4429    1.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5426   -2.6573    3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.5467    3.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -3.0402    4.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.9364    5.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -0.6034    5.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.3539    6.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -0.0609    7.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.8743    8.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.4029    7.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.8009    9.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.3075    6.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -3.1067    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.7120   -0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0597   -3.4370   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -4.8150   -0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.2408   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7131   -0.8325   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -0.3707   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.3366   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    0.0649   -2.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    0.0315   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.4520   -5.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.3696   -6.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    0.7490   -7.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    1.2227   -7.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    1.5891   -9.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3154   -6.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.7963   -7.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    0.9240   -5.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    0.5732   -1.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6723   -0.4987   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.0931    0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8836   -0.0470   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.8495    0.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6912    2.1366   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    1.1551    1.4022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4584    1.5284    2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -0.0033    2.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7374    0.5193    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.9019    1.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7895   -1.4477    1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    1.0533   -2.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8861    0.0056   -3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.2062   -2.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6715    2.9417   -4.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8425    2.3124   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.2338   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.5865    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.6866    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.4566    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -3.0345    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -4.5084    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -3.7898    4.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -3.8591    4.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -2.5994    3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.2651    4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    1.4172    5.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.8703    8.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.7884    9.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -3.3594    7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.9020   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -3.2019   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -3.0652   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -5.1259   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -1.1366    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616    0.4123   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -0.3300   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -0.0077   -6.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2887    1.9483   -9.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    1.9210   -6.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.0099   -4.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.4787   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.9705    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.4301    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    1.8452   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7276    2.6576   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    2.0845    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747    1.2100    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -0.5525    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.7970    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -1.7492    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.3606    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    1.3455   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.8615   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 93  1  1
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 45 91  1  6
 46 92  1  0
M  END


  Mrv1533004161514062D          

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   -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
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   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  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  0  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  0  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
  1  2  1  0  0  0  0
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  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
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3C(O)C(OCCC4=CC=C(O)C(O)=C4)OC(CO)C3OC(=O)C=CC3=CC=C(O)C(O)=C3)OC(C)C(O)C2O)C(O)C(O)C1O

> <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

> <INCHI_KEY>
BHIVONXIYZYGEJ-UHFFFAOYSA-N

> <FORMULA>
C35H46O19

> <MOLECULAR_WEIGHT>
770.734

> <EXACT_MASS>
770.263329261

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.96487354196073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.09549968133333367

> <ALOGPS_LOGS>
-2.47

> <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>
179.2727

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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

Chemical Formula

C₃₅H₄₆O₁₉

Average Mass

770.7340 Da

Monoisotopic Mass

770.26333 Da

IUPAC Name

4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3C(O)C(OCCC4=CC=C(O)C(O)=C4)OC(CO)C3OC(=O)C=CC3=CC=C(O)C(O)=C3)OC(C)C(O)C2O)C(O)C(O)C1O

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

InChI Key

BHIVONXIYZYGEJ-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
Phlomis armeniaca	LOTUS Database	35616633
Phlomis linearis	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
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	0.94	ALOGPS
logP	0.095	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.27 m³·mol⁻¹	ChemAxon
Polarizability	74.96 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

195594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0292149)

MOL for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0292149 (4-({4,5-dihydroxy-6-methyl-3-[(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 3-(3,4-dihydroxyphenyl)prop-2-enoate)