NP-MRD: Showing NP-Card for (2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0288650)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 18:26:14 UTC

Updated at

2022-09-09 18:26:14 UTC

NP-MRD ID

NP0288650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Crenatoside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Globularia trichosantha and Orobanche crenata. (2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate was first documented in 2005 (PMID: 16496678). Based on a literature review a significant number of articles have been published on Crenatoside (PMID: 34467725) (PMID: 34311276) (PMID: 33909279) (PMID: 33198532) (PMID: 32767975) (PMID: 21246823).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220262D          

 44 48  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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
    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  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  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 38 37  1  6  0  0  0
  6 38  1  0  0  0  0
 25 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.3975   -4.3024    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -4.4989    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9934   -3.7305    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -2.5630    0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7577   -2.0116   -0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.7387   -0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0123   -0.7839   -1.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978   -0.0715   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -0.6777   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -1.9229   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0843   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -0.4654    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    0.2796    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    1.6299    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    2.3151    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    1.6310    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9223    2.2870    2.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    0.2680    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123   -0.4433    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4018    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -0.3454   -3.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5382   -1.2732   -4.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.5905   -3.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.4182   -3.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.6046   -2.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3952    1.0248   -3.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    2.1771   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    2.1397   -0.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1873    3.5296   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    4.1183   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    5.4019   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    6.1584    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    7.4636    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    5.5918    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    6.3367    1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    4.2879    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    1.4073   -0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    0.2050   -1.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1820   -2.9005    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9012   -1.7351    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -3.9378    1.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1644   -3.3927    2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -4.2252    2.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609   -5.3803    3.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -4.9112    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -3.2393    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -4.6492    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -5.5737    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.8682    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4599    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.8523   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.1427   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.5386    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    2.2150    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    3.3920    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    1.8065    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695   -1.4341    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -1.4641    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    0.7166   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.9802   -5.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.2414   -3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -3.2470   -4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    1.4777   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    2.3515   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    3.0461   -2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.7870   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    3.5142   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    5.8435   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    7.9171    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973    5.9161    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    3.8339    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.2423   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -3.3116   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.8665    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -4.8497    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.7719    3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -3.4081    3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -6.1815    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 37  1  0
 37 38  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 38  6  1  0
 36 29  1  0
 20 13  1  0
 38 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  4 49  1  1
  6 50  1  1
  7 51  1  6
 11 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  1
 27 64  1  0
 27 65  1  0
 28 66  1  1
 38 72  1  6
 30 67  1  0
 31 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  6
 42 76  1  0
 43 77  1  1
 44 78  1  0
M  END


  Mrv1652309092220262D          

 44 48  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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
    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  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  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 38 37  1  6  0  0  0
  6 38  1  0  0  0  0
 25 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](CO)O[C@H]3OC[C@@H](O[C@H]23)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1

> <INCHI_KEY>
FPOYEEKZOOLVJA-WLLRULDYSA-N

> <FORMULA>
C29H34O15

> <MOLECULAR_WEIGHT>
622.576

> <EXACT_MASS>
622.189770395

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20502939186906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.0621327856666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509038766515669

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907723145631257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818150433755086

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
146.1005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
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   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   28   38                                                       
CONECT   38   37    6   25                                                  
CONECT   39    4   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
1',2'-(3,4-Dihydroxyphenyl-alpha,beta-dioxoethanol)-4'-O-caffeoyl-O-rhamnopyranosyl-1-3-O-glucopyranoside	MeSH

Chemical Formula

C₂₉H₃₄O₁₅

Average Mass

622.5760 Da

Monoisotopic Mass

622.18977 Da

IUPAC Name

(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](CO)O[C@H]3OC[C@@H](O[C@H]23)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1

InChI Key

FPOYEEKZOOLVJA-WLLRULDYSA-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
Globularia trichosantha	LOTUS Database	35616633
Orobanche crenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyranodioxin
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Para-dioxane
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.06	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.1 m³·mol⁻¹	ChemAxon
Polarizability	61.21 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

C00002763

Chemspider ID

23327073

KEGG Compound ID

C10481

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44593361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhan LL, Huang WM, Bian YT, Li YG, Chen J, Liu J, Shao J: [A new labdane-type diterpenoids from Callicarpa nudiflora]. Zhongguo Zhong Yao Za Zhi. 2021 Aug;46(16):4139-4144. doi: 10.19540/j.cnki.cjcmm.20210429.202. [PubMed:34467725 ]
Piwowarczyk R, Ochmian I, Lachowicz S, Kapusta I, Malinowska K, Ruraz K: Correlational nutritional relationships and interactions between expansive holoparasite Orobanche laxissima and woody hosts on metal-rich soils. Phytochemistry. 2021 Oct;190:112844. doi: 10.1016/j.phytochem.2021.112844. Epub 2021 Jul 23. [PubMed:34311276 ]
Gao W, Zheng S, Hwang E, Yi TH, Wang YS: Effects of phenylethanol glycosides from Orobanche cernua Loefling on UVB-Induced skin photodamage: a comparative study. Photochem Photobiol Sci. 2021 May;20(5):599-614. doi: 10.1007/s43630-021-00038-6. Epub 2021 Apr 28. [PubMed:33909279 ]
Abo-Qotb SMS, Hassanein AMM, Desoukey SY, Wanas AS, Tawfik HM, Orabi MAA: In vivo anti-inflammatory and hepatoprotective activities of Orobanche crenata (Forssk.) aerial parts in relation to its phytomolecules. Nat Prod Res. 2022 Feb;36(4):1067-1072. doi: 10.1080/14786419.2020.1845167. Epub 2020 Nov 16. [PubMed:33198532 ]
Reis ACC, Silva BM, de Moura HMM, Pereira GR, Brandao GC: Anti-Zika virus activity and chemical characterization by ultra-high performance liquid chromatography (UPLC-DAD-UV-MS) of ethanol extracts in Tecoma species. BMC Complement Med Ther. 2020 Aug 7;20(1):246. doi: 10.1186/s12906-020-03040-0. [PubMed:32767975 ]
Wang D, Yin Z, Zhang Q, Ye W, Zhang X, Zhang J: [Nonvolatile chemical constituents from Pogostemon cablin]. Zhongguo Zhong Yao Za Zhi. 2010 Oct;35(20):2704-7. [PubMed:21246823 ]
Huang L, Mu S, Zhang J, Deng B, Song Z, Hao X: [Chemical constituents from involatile moiety of Pogostemon cablin]. Zhongguo Zhong Yao Za Zhi. 2009 Feb;34(4):410-3. [PubMed:19459301 ]
Zhang K, Gong XC, Cao LB, Jia JR, Tu PF, Song QQ, Song YL: [Chemome profiling and comparison of three Orobanche medicinal plants]. Zhongguo Zhong Yao Za Zhi. 2020 Jul;45(13):3175-3182. doi: 10.19540/j.cnki.cjcmm.20200408.201. [PubMed:32726027 ]
Zhang M, Ren X, Yue S, Zhao Q, Shao C, Wang C: Simultaneous Quantification of Four Phenylethanoid Glycosides in Rat Plasma by UPLC-MS/MS and Its Application to a Pharmacokinetic Study of Acanthus Ilicifolius Herb. Molecules. 2019 Aug 28;24(17):3117. doi: 10.3390/molecules24173117. [PubMed:31466218 ]
K R, V S: Discovery of Potent Neuraminidase Inhibitors Using a Combination of Pharmacophore-Based Virtual Screening and Molecular Simulation Approach. Appl Biochem Biotechnol. 2018 Apr;184(4):1421-1440. doi: 10.1007/s12010-017-2625-y. Epub 2017 Oct 23. [PubMed:29063410 ]
Han GQ, Li CF, Wang XQ, Li MH, Li J: [Determination of phenylethanoid glycosides in Orobanche coerulescens]. Zhongguo Zhong Yao Za Zhi. 2015 Nov;40(21):4218-22. [PubMed:27071260 ]
Chen BL, Wang YJ, Guo H, Zeng GY: Design, synthesis, and biological evaluation of crenatoside analogues as novel influenza neuraminidase inhibitors. Eur J Med Chem. 2016 Feb 15;109:199-205. doi: 10.1016/j.ejmech.2015.12.031. Epub 2016 Jan 4. [PubMed:26774928 ]
De Abreu MB, Malafronte N, Van Kiem P, Braca A: A new iridoid from Adenosma caeruleum R. Br. Fitoterapia. 2009 Sep;80(6):358-60. doi: 10.1016/j.fitote.2009.05.003. Epub 2009 May 11. [PubMed:19442709 ]
Amakura Y, Yoshimura M, Mouri C, Mikage M, Kawahara N, Goda Y, Yoshida T: Convenient TLC-based Identification Test for the Crude Drug "Pogostemoni Herba". Yakugaku Zasshi. 2008 Dec;128(12):1833-7. doi: 10.1248/yakushi.128.1833. [PubMed:19043303 ]
Wu XM, Pei YH, Zhou JY: [Chemical constituents of the aerial parts of Rhamnus crenatus]. Yao Xue Xue Bao. 2005 Dec;40(12):1127-30. [PubMed:16496678 ]
LOTUS database [Link]

Showing NP-Card for (2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0288650)

MOL for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0288650 ((2s,4ar,6r,7r,8s,8ar)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)