NP-MRD: Showing NP-Card for Torosachrysone 8-O-beta-gentiobioside (NP0139451)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:55:07 UTC

Updated at

2022-06-29 19:55:07 UTC

NP-MRD ID

NP0139451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Torosachrysone 8-O-beta-gentiobioside

Description

Torosachrysone 8-O-beta-gentiobioside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Torosachrysone 8-O-beta-gentiobioside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221552D          

 43 47  0  0  1  0            999 V2000
    0.6165   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 28 37  1  6  0  0  0
 22 38  1  6  0  0  0
 21 39  1  1  0  0  0
 20 40  1  6  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -1.6647    2.8351    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    3.0886    2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    2.4620    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    1.5428    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.9229    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0208   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.4657   -1.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8032   -1.4126   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -2.2324   -0.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1519   -3.2453    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -2.6338    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.0129    1.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5627   -0.6169    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.0587    0.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3056    1.2245   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.1573    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    0.0539    1.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8193    0.7385    0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -1.3964    1.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1427   -1.3338    2.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -2.1023    2.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2714   -3.3993    2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -2.9189   -2.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3063   -3.8534   -2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.8203   -3.2366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8509   -2.4594   -4.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.8787   -2.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    0.2767   -3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    1.2653    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.6711   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -0.2286   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    0.9904   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    1.9080    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.4915    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.1737    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    2.7600    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    2.2918    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803    1.2500    0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8107    0.1899    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267    1.9152    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    0.6748   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    0.4081   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -0.3753   -2.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    1.8386    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.6641    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    2.8285    3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.2794    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.3817   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -1.5678   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -3.7204    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -4.0716   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -2.2285   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8189   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    1.5998   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.0141   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    2.8560    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    0.5395    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    1.1207    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -1.8320    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754   -1.3390    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.5669    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -3.8578    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -3.3695   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -3.4377   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.2644   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.9346   -4.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.3381   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.0266   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.7857   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    3.1994    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    3.4723    2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    3.2195    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.5440    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.5019    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    0.0268    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   -0.7694    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    2.8428   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    1.3673   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -0.2888   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 42  1  0
 42 43  2  0
 42 41  1  0
 41 38  1  0
 38 39  1  0
 38 40  1  6
 38 37  1  0
 37 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 27  7  1  0
 35 29  1  0
 21 12  1  0
 33 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  6
  9 49  1  6
 10 50  1  0
 10 51  1  0
 12 52  1  6
 14 53  1  6
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  1
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  1
 22 62  1  0
 23 63  1  1
 24 64  1  0
 25 65  1  6
 26 66  1  0
 27 67  1  1
 28 68  1  0
 31 69  1  0
 41 78  1  0
 41 79  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 37 72  1  0
 37 73  1  0
 34 70  1  0
 36 71  1  0
M  END


  Mrv1652306292221552D          

 43 47  0  0  1  0            999 V2000
    0.6165   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 28 37  1  6  0  0  0
 22 38  1  6  0  0  0
 21 39  1  1  0  0  0
 20 40  1  6  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(O)=C3C(=O)CC(C)(O)CC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-28(38)6-11-3-10-4-12(39-2)5-14(18(10)21(33)17(11)13(30)7-28)41-27-25(37)23(35)20(32)16(43-27)9-40-26-24(36)22(34)19(31)15(8-29)42-26/h3-5,15-16,19-20,22-27,29,31-38H,6-9H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-,28?/m1/s1

> <INCHI_KEY>
PZXAOBBHZRFNJH-GIQCOQNHSA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.705207378544465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dihydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.8333386216666665

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.906032189911746

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9862533423162665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
141.9133

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,4-dihydroanthracen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.151  -3.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.141  -1.633   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   43                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17   12                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   28                                                            
CONECT   38   22                                                            
CONECT   39   21                                                            
CONECT   40   20                                                            
CONECT   41    8   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Torosachrysone 8-O-b-gentiobioside	Generator
Torosachrysone 8-O-β-gentiobioside	Generator

Chemical Formula

C₂₈H₃₆O₁₅

Average Mass

612.5810 Da

Monoisotopic Mass

612.20542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(O)=C3C(=O)CC(C)(O)CC3=CC2=C1

InChI Identifier

InChI=1S/C28H36O15/c1-28(38)6-11-3-10-4-12(39-2)5-14(18(10)21(33)17(11)13(30)7-28)41-27-25(37)23(35)20(32)16(43-27)9-40-26-24(36)22(34)19(31)15(8-29)42-26/h3-5,15-16,19-20,22-27,29,31-38H,6-9H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-,28?/m1/s1

InChI Key

PZXAOBBHZRFNJH-GIQCOQNHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Anthracene
Disaccharide
1-naphthol
O-glycosyl compound
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

82827001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102149429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Torosachrysone 8-O-beta-gentiobioside (NP0139451)

MOL for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

3D MOL for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

3D SDF for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

3D-SDF for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

PDB for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

3D PDB for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

SMILES for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

INCHI for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

Structure for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)

3D Structure for NP0139451 (Torosachrysone 8-O-beta-gentiobioside)