NP-MRD: Showing NP-Card for kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside (NP0027755)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2021-06-19 19:49:45 UTC

Updated at

2021-06-29 23:54:03 UTC

NP-MRD ID

NP0027755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside is found in Asplenium nidus , Coreopsis spp., Corydalis bungeana, Mitella breweri, Nymphoides spp., Parthenium hysterophorus , Phegopteris polypodioides and Wyethia helenioides. kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside was first documented in 2004 (Xie, C., et al.). Based on a literature review very few articles have been published on 6''-O-L-Arabinopyranosylastragalin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192121493D          

 69 73  0  0  0  0            999 V2000
   -1.7978   -2.2305    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.3206   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -0.0887   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1819    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5730    1.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1575    0.7308    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.1157    2.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    1.2896    2.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5978    0.0475    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.1099    1.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4931    1.1216    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.6404   -0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8542   -0.3633   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7152   -1.2383   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.1879    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4627   -2.4904    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.3053    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.1400    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.0852    3.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0713    0.5078    5.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0845    4.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3902   -1.1017    5.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4541    2.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3250   -0.5004    3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7371   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.9873   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.9887   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    3.1814   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    4.3753   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5617   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.3952   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.2031   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5493   -2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4185   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3873   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.3099   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.1668   -3.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.3115   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.3484   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -3.3249   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.3861   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5491    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0972    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.6642    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0138    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.3794    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.2139   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.4955   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.1676   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0455   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.7163    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -3.0257    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -1.8228    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.1956    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8858    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0988    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.8321    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.2958    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4672    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.7377    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.0576   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    3.1562   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    5.3938   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    5.3346   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    3.2315   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.3792   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.3556   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.0388   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2518    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 17  1  0  0  0  0
 36 38  2  0  0  0  0
 17 15  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  2  0  0  0  0
 15 13  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 34 41  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 34 33  1  0  0  0  0
 41  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  2  0  0  0  0
 25 33  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  2  0  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
  7 19  1  0  0  0  0
 28 29  2  0  0  0  0
 19 21  1  0  0  0  0
 29 31  1  0  0  0  0
 21 23  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 25 26  1  0  0  0  0
 23  5  1  0  0  0  0
  2  1  2  0  0  0  0
 39 40  1  0  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 14 50  1  0  0  0  0
 10 46  1  1  0  0  0
 13 49  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
  5 42  1  1  0  0  0
 19 55  1  6  0  0  0
 20 56  1  0  0  0  0
 24 60  1  0  0  0  0
 23 59  1  6  0  0  0
  7 43  1  1  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 22 58  1  0  0  0  0
 21 57  1  1  0  0  0
 38 68  1  0  0  0  0
 35 66  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 40 69  1  0  0  0  0
 37 67  1  0  0  0  0
 30 63  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.7978   -2.2305    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.3206   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -0.0887   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1819    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5730    1.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1575    0.7308    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.1157    2.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    1.2896    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.0475    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.1099    1.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4931    1.1216    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.6404   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.3633   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7152   -1.2383   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.1879    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4627   -2.4904    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.3053    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.1400    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.0852    3.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0713    0.5078    5.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0845    4.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3902   -1.1017    5.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4541    2.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3250   -0.5004    3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7371   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.9873   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.9887   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    3.1814   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    4.3753   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5617   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.3952   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.2031   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5493   -2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4185   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3873   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.3099   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.1668   -3.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.3115   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.3484   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -3.3249   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.3861   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5491    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0972    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.6642    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0138    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.3794    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.2139   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.4955   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.1676   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0455   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.7163    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -3.0257    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -1.8228    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.1956    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8858    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0988    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.8321    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.2958    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4672    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.7377    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.0576   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    3.1562   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    5.3938   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    5.3346   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    3.2315   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.3792   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.3556   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.0388   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2518    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
 10 17  1  0
 36 38  2  0
 17 15  1  0
 38 39  1  0
 39 41  2  0
 15 13  1  0
 34 35  2  0
 35 36  1  0
 34 41  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 13 14  1  0
 15 16  1  0
 34 33  1  0
 41  2  1  0
  2  3  1  0
  3 25  2  0
 25 33  1  0
 17 18  1  0
  5  6  1  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
  7 19  1  0
 28 29  2  0
 19 21  1  0
 29 31  1  0
 21 23  1  0
 31 32  2  0
 32 26  1  0
 25 26  1  0
 23  5  1  0
  2  1  2  0
 39 40  1  0
 19 20  1  0
 36 37  1  0
 29 30  1  0
  3  4  1  0
 10  9  1  0
 21 22  1  0
 23 24  1  0
  5  4  1  0
 14 50  1  0
 10 46  1  1
 13 49  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 12 47  1  0
 12 48  1  0
  5 42  1  1
 19 55  1  6
 20 56  1  0
 24 60  1  0
 23 59  1  6
  7 43  1  1
  8 44  1  0
  8 45  1  0
 22 58  1  0
 21 57  1  1
 38 68  1  0
 35 66  1  0
 27 61  1  0
 28 62  1  0
 31 64  1  0
 32 65  1  0
 40 69  1  0
 37 67  1  0
 30 63  1  0
M  END

  Mrv1652306192121493D          

 69 73  0  0  0  0            999 V2000
   -1.7978   -2.2305    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.3206   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -0.0887   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1819    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5730    1.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1575    0.7308    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.1157    2.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    1.2896    2.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5978    0.0475    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.1099    1.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4931    1.1216    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.6404   -0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8542   -0.3633   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7152   -1.2383   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.1879    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4627   -2.4904    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.3053    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.1400    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.0852    3.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0713    0.5078    5.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0845    4.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3902   -1.1017    5.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4541    2.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3250   -0.5004    3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7371   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.9873   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.9887   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    3.1814   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    4.3753   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5617   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.3952   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.2031   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5493   -2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4185   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3873   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.3099   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.1668   -3.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.3115   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.3484   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -3.3249   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.3861   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5491    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0972    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.6642    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0138    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.3794    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.2139   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.4955   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.1676   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0455   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.7163    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -3.0257    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -1.8228    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.1956    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8858    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0988    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.8321    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.2958    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4672    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.7377    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.0576   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    3.1562   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    5.3938   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    5.3346   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    3.2315   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.3792   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.3556   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.0388   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2518    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 17  1  0  0  0  0
 36 38  2  0  0  0  0
 17 15  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  2  0  0  0  0
 15 13  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 34 41  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 34 33  1  0  0  0  0
 41  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  2  0  0  0  0
 25 33  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  2  0  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
  7 19  1  0  0  0  0
 28 29  2  0  0  0  0
 19 21  1  0  0  0  0
 29 31  1  0  0  0  0
 21 23  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 25 26  1  0  0  0  0
 23  5  1  0  0  0  0
  2  1  2  0  0  0  0
 39 40  1  0  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 14 50  1  0  0  0  0
 10 46  1  1  0  0  0
 13 49  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
  5 42  1  1  0  0  0
 19 55  1  6  0  0  0
 20 56  1  0  0  0  0
 24 60  1  0  0  0  0
 23 59  1  6  0  0  0
  7 43  1  1  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 22 58  1  0  0  0  0
 21 57  1  1  0  0  0
 38 68  1  0  0  0  0
 35 66  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 40 69  1  0  0  0  0
 37 67  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)23-24(19(33)16-12(29)5-11(28)6-14(16)39-23)41-26-22(36)20(34)18(32)15(40-26)8-38-25-21(35)17(31)13(30)7-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1

> <INCHI_KEY>
YJPZWZRYHLEDNA-KSPKLRDJSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.495

> <EXACT_MASS>
580.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78251583478088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.9817706779999993

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869688214879383

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347892426358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686042866199

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.74540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.7978   -2.2305    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.3206   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -0.0887   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1819    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5730    1.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1575    0.7308    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.1157    2.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    1.2896    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.0475    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.1099    1.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4931    1.1216    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.6404   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.3633   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7152   -1.2383   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.1879    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4627   -2.4904    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.3053    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.1400    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.0852    3.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0713    0.5078    5.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0845    4.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3902   -1.1017    5.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4541    2.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3250   -0.5004    3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7371   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.9873   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.9887   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    3.1814   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    4.3753   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5617   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.3952   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.2031   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5493   -2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4185   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3873   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.3099   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.1668   -3.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.3115   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.3484   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -3.3249   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.3861   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5491    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0972    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.6642    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0138    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.3794    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.2139   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.4955   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.1676   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0455   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.7163    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -3.0257    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -1.8228    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.1956    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8858    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0988    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.8321    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.2958    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4672    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.7377    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.0576   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    3.1562   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    5.3938   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    5.3346   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    3.2315   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.3792   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.3556   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.0388   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2518    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
 10 17  1  0
 36 38  2  0
 17 15  1  0
 38 39  1  0
 39 41  2  0
 15 13  1  0
 34 35  2  0
 35 36  1  0
 34 41  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 13 14  1  0
 15 16  1  0
 34 33  1  0
 41  2  1  0
  2  3  1  0
  3 25  2  0
 25 33  1  0
 17 18  1  0
  5  6  1  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
  7 19  1  0
 28 29  2  0
 19 21  1  0
 29 31  1  0
 21 23  1  0
 31 32  2  0
 32 26  1  0
 25 26  1  0
 23  5  1  0
  2  1  2  0
 39 40  1  0
 19 20  1  0
 36 37  1  0
 29 30  1  0
  3  4  1  0
 10  9  1  0
 21 22  1  0
 23 24  1  0
  5  4  1  0
 14 50  1  0
 10 46  1  1
 13 49  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 12 47  1  0
 12 48  1  0
  5 42  1  1
 19 55  1  6
 20 56  1  0
 24 60  1  0
 23 59  1  6
  7 43  1  1
  8 44  1  0
  8 45  1  0
 22 58  1  0
 21 57  1  1
 38 68  1  0
 35 66  1  0
 27 61  1  0
 28 62  1  0
 31 64  1  0
 32 65  1  0
 40 69  1  0
 37 67  1  0
 30 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.798  -2.231   0.290  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.572  -1.321  -0.504  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.399  -0.089  -0.572  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.271   0.182   0.468  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.572   0.573   1.679  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.157   0.731   1.513  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.469   1.116   2.711  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.026   1.290   2.384  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.598   0.048   1.951  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.027   0.110   1.891  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.493   1.122   0.991  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.695   0.640  -0.336  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.854  -0.363  -0.389  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.715  -1.238  -1.524  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.932  -1.188   0.906  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.463  -2.490   0.604  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.550  -1.305   1.544  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.639  -2.140   2.711  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.691   0.085   3.826  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.071   0.508   5.045  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.191  -0.085   4.069  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.390  -1.102   5.065  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.913  -0.454   2.777  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.325  -0.500   3.045  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.216   0.737  -1.620  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.981   1.987  -1.785  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.385   1.989  -1.794  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.096   3.181  -1.955  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.401   4.375  -2.112  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.052   5.562  -2.272  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.012   4.395  -2.114  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.302   3.203  -1.954  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.254   0.549  -2.603  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.304  -0.419  -2.399  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.826  -0.387  -3.213  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.843  -1.310  -2.991  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.007  -1.167  -3.688  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.720  -2.312  -2.031  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.582  -2.348  -1.235  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.527  -3.325  -0.277  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.418  -1.386  -1.403  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.996   1.549   1.946  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.846   2.097   3.027  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.559   1.664   3.265  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.132   2.014   1.568  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.389   0.379   2.891  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.761   0.214  -0.713  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.923   1.496  -0.982  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.804   0.168  -0.519  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.208  -2.046  -1.244  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.622  -0.716   1.616  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.272  -3.026   1.403  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.867  -1.823   0.861  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.730  -2.196   3.066  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.257  -0.886   3.557  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.423  -0.099   5.729  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.614   0.832   4.499  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.350  -1.296   5.043  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.626  -1.467   2.480  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.748  -0.738   2.196  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.936   1.058  -1.679  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.181   3.156  -1.958  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.009   5.394  -2.279  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.481   5.335  -2.242  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.214   3.232  -1.958  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.942   0.379  -3.973  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.738  -1.356  -3.056  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.511  -3.039  -1.880  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.341  -3.252   0.180  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   41    3    1                                                  
CONECT    3    2   25    4                                                  
CONECT    4    3    5                                                       
CONECT    5    6   23    4   42                                             
CONECT    6    5    7                                                       
CONECT    7    8    6   19   43                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   10                                                       
CONECT   10   17   11    9   46                                             
CONECT   11   12   10                                                       
CONECT   12   13   11   47   48                                             
CONECT   13   15   12   14   49                                             
CONECT   14   13   50                                                       
CONECT   15   17   13   16   51                                             
CONECT   16   15   52                                                       
CONECT   17   10   15   18   53                                             
CONECT   18   17   54                                                       
CONECT   19    7   21   20   55                                             
CONECT   20   19   56                                                       
CONECT   21   19   23   22   57                                             
CONECT   22   21   58                                                       
CONECT   23   21    5   24   59                                             
CONECT   24   23   60                                                       
CONECT   25    3   33   26                                                  
CONECT   26   27   32   25                                                  
CONECT   27   26   28   61                                                  
CONECT   28   27   29   62                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   63                                                       
CONECT   31   29   32   64                                                  
CONECT   32   31   26   65                                                  
CONECT   33   34   25                                                       
CONECT   34   35   41   33                                                  
CONECT   35   34   36   66                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36   67                                                       
CONECT   38   36   39   68                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39   69                                                       
CONECT   41   39   34    2                                                  
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   35                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   40                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
   -1.7978   -2.2305    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.3206   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -0.0887   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.1819    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5730    1.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1575    0.7308    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.1157    2.7109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    1.2896    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.0475    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.1099    1.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4931    1.1216    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.6404   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.3633   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7152   -1.2383   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.1879    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4627   -2.4904    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -1.3053    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.1400    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.0852    3.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0713    0.5078    5.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.0845    4.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3902   -1.1017    5.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4541    2.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3250   -0.5004    3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7371   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.9873   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.9887   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    3.1814   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    4.3753   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5617   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.3952   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.2031   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5493   -2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4185   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3873   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.3099   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.1668   -3.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.3115   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.3484   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -3.3249   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.3861   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5491    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0972    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.6642    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0138    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.3794    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.2139   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.4955   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    0.1676   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0455   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.7163    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -3.0257    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -1.8228    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.1956    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.8858    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0988    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.8321    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.2958    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4672    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.7377    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.0576   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    3.1562   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    5.3938   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    5.3346   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    3.2315   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.3792   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.3556   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -3.0388   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2518    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
 10 17  1  0
 36 38  2  0
 17 15  1  0
 38 39  1  0
 39 41  2  0
 15 13  1  0
 34 35  2  0
 35 36  1  0
 34 41  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 13 14  1  0
 15 16  1  0
 34 33  1  0
 41  2  1  0
  2  3  1  0
  3 25  2  0
 25 33  1  0
 17 18  1  0
  5  6  1  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
  7 19  1  0
 28 29  2  0
 19 21  1  0
 29 31  1  0
 21 23  1  0
 31 32  2  0
 32 26  1  0
 25 26  1  0
 23  5  1  0
  2  1  2  0
 39 40  1  0
 19 20  1  0
 36 37  1  0
 29 30  1  0
  3  4  1  0
 10  9  1  0
 21 22  1  0
 23 24  1  0
  5  4  1  0
 14 50  1  0
 10 46  1  1
 13 49  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 12 47  1  0
 12 48  1  0
  5 42  1  1
 19 55  1  6
 20 56  1  0
 24 60  1  0
 23 59  1  6
  7 43  1  1
  8 44  1  0
  8 45  1  0
 22 58  1  0
 21 57  1  1
 38 68  1  0
 35 66  1  0
 27 61  1  0
 28 62  1  0
 31 64  1  0
 32 65  1  0
 40 69  1  0
 37 67  1  0
 30 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Mass

580.4950 Da

Monoisotopic Mass

580.14282 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)23-24(19(33)16-12(29)5-11(28)6-14(16)39-23)41-26-22(36)20(34)18(32)15(40-26)8-38-25-21(35)17(31)13(30)7-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1

InChI Key

YJPZWZRYHLEDNA-KSPKLRDJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asplenium nidus	Plant	KNApSAcK
Coreopsis spp.	Plant	KNApSAcK
Corydalis bungeana	JEOL database	Xie, C., et al, Phytochemistry 65, 3041 (2004)
Mitella breweri	Plant	KNApSAcK
Nymphoides spp.	Plant	KNApSAcK
Parthenium hysterophorus	Plant	KNApSAcK
Phegopteris polypodioides	Plant	KNApSAcK
Wyethia helenioides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	-0.27	ALOGPS
logP	-0.98	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.75 m³·mol⁻¹	ChemAxon
Polarizability	53.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22912999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45359554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie, C., et al. (2004). Xie, C., et al, Phytochemistry 65, 3041 (2004). Phytochem..

Showing NP-Card for kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside (NP0027755)

MOL for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

3D MOL for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

3D SDF for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

3D-SDF for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

PDB for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

3D PDB for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

SMILES for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

INCHI for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

Structure for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)

3D Structure for NP0027755 (kaempferol 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranoside)