NP-MRD: Showing NP-Card for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] (NP0335897)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 03:45:49 UTC

Updated at

2024-09-11 03:45:50 UTC

NP-MRD ID

NP0335897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]

Description

(3X,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 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. Based on a literature review very few articles have been published on (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306182D          

 70 75  0  0  0  0            999 V2000
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   12.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   12.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   10.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 21  2  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  2  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 29  2  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 24  1  0  0  0  0
 42 37  1  0  0  0  0
 43 25  1  0  0  0  0
 43 38  1  0  0  0  0
 44 36  1  0  0  0  0
 45 40  1  0  0  0  0
 46 39  1  0  0  0  0
 47 41  1  0  0  0  0
 48 44  1  0  0  0  0
 49  8  1  0  0  0  0
 49 10  1  0  0  0  0
 49 19  1  0  0  0  0
 50 29  1  0  0  0  0
 51 32  2  0  0  0  0
 52 33  1  0  0  0  0
 53 34  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 58 39  1  0  0  0  0
 59 40  1  0  0  0  0
 60 41  1  0  0  0  0
 61  9  1  0  0  0  0
 61 30  1  0  0  0  0
 62 20  1  0  0  0  0
 62 45  1  0  0  0  0
 63 23  1  0  0  0  0
 63 46  1  0  0  0  0
 64 24  1  0  0  0  0
 64 45  1  0  0  0  0
 65 25  1  0  0  0  0
 65 47  1  0  0  0  0
 66 31  1  0  0  0  0
 66 48  1  0  0  0  0
 67 32  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 68 46  1  0  0  0  0
 69 44  1  0  0  0  0
 69 47  1  0  0  0  0
 70 48  1  0  0  0  0
 70 49  1  0  0  0  0
M  END


  Mrv2104 05262306182D          

 70 75  0  0  0  0            999 V2000
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   12.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   12.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   10.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 21  2  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  2  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 29  2  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 24  1  0  0  0  0
 42 37  1  0  0  0  0
 43 25  1  0  0  0  0
 43 38  1  0  0  0  0
 44 36  1  0  0  0  0
 45 40  1  0  0  0  0
 46 39  1  0  0  0  0
 47 41  1  0  0  0  0
 48 44  1  0  0  0  0
 49  8  1  0  0  0  0
 49 10  1  0  0  0  0
 49 19  1  0  0  0  0
 50 29  1  0  0  0  0
 51 32  2  0  0  0  0
 52 33  1  0  0  0  0
 53 34  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 58 39  1  0  0  0  0
 59 40  1  0  0  0  0
 60 41  1  0  0  0  0
 61  9  1  0  0  0  0
 61 30  1  0  0  0  0
 62 20  1  0  0  0  0
 62 45  1  0  0  0  0
 63 23  1  0  0  0  0
 63 46  1  0  0  0  0
 64 24  1  0  0  0  0
 64 45  1  0  0  0  0
 65 25  1  0  0  0  0
 65 47  1  0  0  0  0
 66 31  1  0  0  0  0
 66 48  1  0  0  0  0
 67 32  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 68 46  1  0  0  0  0
 69 44  1  0  0  0  0
 69 47  1  0  0  0  0
 70 48  1  0  0  0  0
 70 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-

> <INCHI_KEY>
UGYZEBXYEVENGE-SSZFMOIBNA-N

> <FORMULA>
C49H70O21

> <MOLECULAR_WEIGHT>
995.078

> <EXACT_MASS>
994.440959274

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.9819411800178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.7671195000000017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.774588974954481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862340099081154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505475930466

> <JCHEM_POLAR_SURFACE_AREA>
311.6700000000001

> <JCHEM_REFRACTIVITY>
244.6470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.231   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  12.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  21.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.781   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  16.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.481   0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   7.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.091   1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.091   4.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.104   9.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.551   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.401   2.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.897  10.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.621   8.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  11.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770   7.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541  21.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.241   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621  16.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.861   2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   9.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770  10.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.401   0.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.171   1.389   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.851   9.391   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.781   2.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.311  22.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.621  10.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.851  22.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.851  12.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.931   4.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.311  17.393   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.621  21.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.161   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.541  16.059   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.471   4.056   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.851  17.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.311  12.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.931   6.724   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.851  20.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.311  14.726   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.541  10.725   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.231   9.391   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.171  -1.278   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.551   1.389   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.541  24.062   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.161  10.725   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.621  24.062   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.621  13.392   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.161   2.723   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.541  18.727   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.161  21.394   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.621   5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001  16.059   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.711   1.389   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.161   8.057   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.311  20.061   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.471   6.724   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.851  14.726   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.311   9.391   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.241   2.723   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.621  18.727   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.541  13.392   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  10.725   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   49                                                            
CONECT    9   61                                                            
CONECT   10    1   49                                                       
CONECT   11   14   22                                                       
CONECT   12   15   26                                                       
CONECT   13   16   26                                                       
CONECT   14   11   28                                                       
CONECT   15   12   29                                                       
CONECT   16   13   32                                                       
CONECT   17   22   27                                                       
CONECT   18   26   30                                                       
CONECT   19   27   49                                                       
CONECT   20   31   62                                                       
CONECT   21    2    3   28                                                  
CONECT   22    4   11   17                                                  
CONECT   23    5   33   63                                                  
CONECT   24    6   42   64                                                  
CONECT   25    7   43   65                                                  
CONECT   26   12   13   18                                                  
CONECT   27   17   19   28                                                  
CONECT   28   14   21   27                                                  
CONECT   29   15   30   50                                                  
CONECT   30   18   29   61                                                  
CONECT   31   20   34   66                                                  
CONECT   32   16   51   67                                                  
CONECT   33   23   35   52                                                  
CONECT   34   31   36   53                                                  
CONECT   35   33   39   54                                                  
CONECT   36   34   44   55                                                  
CONECT   37   40   42   56                                                  
CONECT   38   41   43   57                                                  
CONECT   39   35   46   58                                                  
CONECT   40   37   45   59                                                  
CONECT   41   38   47   60                                                  
CONECT   42   24   37   67                                                  
CONECT   43   25   38   68                                                  
CONECT   44   36   48   69                                                  
CONECT   45   40   62   64                                                  
CONECT   46   39   63   68                                                  
CONECT   47   41   65   69                                                  
CONECT   48   44   66   70                                                  
CONECT   49    8   10   19   70                                             
CONECT   50   29                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   41                                                            
CONECT   61    9   30                                                       
CONECT   62   20   45                                                       
CONECT   63   23   46                                                       
CONECT   64   24   45                                                       
CONECT   65   25   47                                                       
CONECT   66   31   48                                                       
CONECT   67   32   42                                                       
CONECT   68   43   46                                                       
CONECT   69   44   47                                                       
CONECT   70   48   49                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₀O₂₁

Average Mass

995.0780 Da

Monoisotopic Mass

994.44096 Da

IUPAC Name

6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1

InChI Identifier

InChI=1/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-

InChI Key

UGYZEBXYEVENGE-SSZFMOIBNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenol ether
Styrene
Phenoxy compound
Methoxybenzene
Anisole
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Carbonyl group
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	1.77	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	311.67 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	244.65 m³·mol⁻¹	ChemAxon
Polarizability	102.98 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] (NP0335897)

MOL for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

3D MOL for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

3D SDF for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

3D-SDF for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

PDB for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

3D PDB for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

SMILES for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

INCHI for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

Structure for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

3D Structure for NP0335897 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])