NP-MRD: Showing NP-Card for (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0226491)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 05:32:42 UTC

Updated at

2022-09-06 05:32:42 UTC

NP-MRD ID

NP0226491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranose belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Balanophora tobiracola. Based on a literature review very few articles have been published on 1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranose.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207322D          

 66 72  0  0  1  0            999 V2000
   -0.5937   -4.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    5.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    5.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    6.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 19 38  1  0  0  0  0
 17 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  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  2  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 66 65  1  1  0  0  0
 40 66  1  0  0  0  0
 14 66  1  0  0  0  0
M  END


  Mrv1652309062207322D          

 66 72  0  0  1  0            999 V2000
   -0.5937   -4.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    5.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    5.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    6.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 19 38  1  0  0  0  0
 17 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  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  2  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 66 65  1  1  0  0  0
 40 66  1  0  0  0  0
 14 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H36O22/c45-21-5-1-16(9-24(21)48)3-7-23(47)34-26(50)11-18(12-27(34)51)63-44-39(59)41(65-31(54)8-4-17-2-6-22(46)25(49)10-17)40-30(64-44)15-62-42(60)19-13-28(52)35(55)37(57)32(19)33-20(43(61)66-40)14-29(53)36(56)38(33)58/h1-2,4-6,8-14,30,39-41,44-46,48-53,55-59H,3,7,15H2/b8-4+/t30-,39-,40-,41-,44-/m1/s1

> <INCHI_KEY>
PNAFVANJOMJOEN-BSNZQKROSA-N

> <FORMULA>
C44H36O22

> <MOLECULAR_WEIGHT>
916.75

> <EXACT_MASS>
916.169822799

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
86.37775863859113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
6.193854505666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.086524540692595

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.485175498295046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6616355393873485

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
221.96970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.108  -7.974   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.100  -5.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.529  -6.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.425   4.028   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.776   6.125   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.083   7.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.127   8.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.557   7.649   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.767   8.601   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.548  10.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.759  11.077   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.118  10.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.899  12.222   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.092   9.746   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   66                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   19                                                       
CONECT   39   17   40                                                       
CONECT   40   39   41   66                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45   54                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   54   62                                                  
CONECT   62   61                                                            
CONECT   63   55   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   40   14                                                  
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-[3-(3,4-dihydroxyphenyl)acryloyl]-b-D-glucopyranose	Generator
1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-[3-(3,4-dihydroxyphenyl)acryloyl]-β-D-glucopyranose	Generator

Chemical Formula

C₄₄H₃₆O₂₂

Average Mass

916.7500 Da

Monoisotopic Mass

916.16982 Da

IUPAC Name

(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C44H36O22/c45-21-5-1-16(9-24(21)48)3-7-23(47)34-26(50)11-18(12-27(34)51)63-44-39(59)41(65-31(54)8-4-17-2-6-22(46)25(49)10-17)40-30(64-44)15-62-42(60)19-13-28(52)35(55)37(57)32(19)33-20(43(61)66-40)14-29(53)36(56)38(33)58/h1-2,4-6,8-14,30,39-41,44-46,48-53,55-59H,3,7,15H2/b8-4+/t30-,39-,40-,41-,44-/m1/s1

InChI Key

PNAFVANJOMJOEN-BSNZQKROSA-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
Balanophora tobiracola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Cinnamylphenol
Linear 1,3-diarylpropanoid
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl-phenylketone
Alkyl glycoside
Cinnamic acid or derivatives
Gallic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Butyrophenone
Phenylketone
Tricarboxylic acid or derivatives
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Resorcinol
Styrene
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Aldehyde
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.19	ChemAxon
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	221.97 m³·mol⁻¹	ChemAxon
Polarizability	86.38 Å³	ChemAxon
Number of Rings	7	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

9563843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11388941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0226491)

MOL for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0226491 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)