NP-MRD: Showing NP-Card for Malonylshisonin (NP0054571)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:53:03 UTC

Updated at

2022-04-28 00:53:03 UTC

NP-MRD ID

NP0054571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malonylshisonin

Description

Malonylshisonin is found in Agastache aurantiaca, Hyacinthus orientalis, Hyptis eriocephala, Lamium spp., Lavandula stoechas , Perilla ocimoides var.crispa, Phlomis tuberosa, Prunella spp., Salvia spp. , Satureja fruticosa and Stachys spp..

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202532D          

 60 65  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 14 32  1  1  0  0  0
 13 33  1  6  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
  3 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 46 57  1  6  0  0  0
 45 58  1  1  0  0  0
 44 59  1  6  0  0  0
  1 60  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -7.8287    1.2403    4.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9763    1.0613    5.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641    0.9659    6.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1178    0.9523    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6956    0.9596    2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4490    1.2332    1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3799    0.6470    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9727    0.6678    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    0.3036    1.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9409    0.3459   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878   -0.6785   -0.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4112   -0.4592   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.2516   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.2794   -3.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -0.0464   -5.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -0.0791   -6.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.2082   -5.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.2463   -4.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    0.4910   -4.4164 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0224    0.5456   -3.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.8320   -3.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    1.4259   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    1.5627   -3.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.0866   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    1.2223   -5.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    0.4770   -5.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.0029   -6.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.3442   -5.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    0.3225   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.3154   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.3575   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2656   -0.5874   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.2844    0.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5465   -0.7604   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.5190    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.7538    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.6908    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.0638    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    0.1960    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    0.4868    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    1.7495    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    2.0110    3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2730    0.9734    3.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5373    1.1831    3.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -0.3064    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6013   -0.5547    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.1753    1.6135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8564   -1.0116    2.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9216    1.9858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8771   -2.1638    2.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.1097    1.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7917    1.3128    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.0502   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.0091   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -2.0620   -0.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3402   -2.9014   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -2.1311    1.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1358   -3.2761    1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -0.9414    1.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9724   -1.0497    3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3849    0.0558    7.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7748    0.0780    4.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7324    1.8914    4.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734    1.7156    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6015    0.0055    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0117    1.1456    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -0.6183   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -0.4814   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    0.0761   -7.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    0.3977   -6.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.8735   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    2.0401   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    0.8528   -6.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.4610   -7.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.1235   -5.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.3028   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.7676    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.4382   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.8872   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568    2.1089    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.8540    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    2.5874    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353    3.0114    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3518    1.3235    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036   -1.1551    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2666   -1.5598    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -2.2274    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.3473    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.6218    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.8696    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.2193    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.2668    2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.1286   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.4719   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.5224   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.1473    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864   -3.9252    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837   -0.8965    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -1.5053    3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 60 59  1  0
 59  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 54  1  0
 54 53  2  0
 53 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 33 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 29 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 11 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 14 13  2  0
 28 21  1  0
 18 54  1  0
 51 31  1  0
 46 40  1  0
 60 99  1  0
 59 98  1  1
  9 66  1  1
  8 64  1  0
  8 65  1  0
  4 62  1  0
  4 63  1  0
  3 61  1  0
 11 67  1  6
 53 93  1  0
 31 76  1  1
 33 77  1  1
 34 78  1  0
 34 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  1
 50 90  1  0
 51 91  1  6
 52 92  1  0
 17 70  1  0
 16 69  1  0
 14 68  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 55 94  1  1
 56 95  1  0
 57 96  1  6
 58 97  1  0
M  CHG  1  19   1
M  END


  Mrv1652304282202532D          

 60 65  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 14 32  1  1  0  0  0
 13 33  1  6  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
  3 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 46 57  1  6  0  0  0
 45 58  1  1  0  0  0
 44 59  1  6  0  0  0
  1 60  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27+,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1

> <INCHI_KEY>
HCZDGTUAMVKZNE-DFUZMPSYSA-O

> <FORMULA>
C39H39O21

> <MOLECULAR_WEIGHT>
843.719

> <EXACT_MASS>
843.197834696

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.63603663503596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.425899999999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.647620008006353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32414200124423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896969579464

> <JCHEM_POLAR_SURFACE_AREA>
342.26

> <JCHEM_REFRACTIVITY>
205.4461000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   60                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   15                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34    8   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42    3   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   59                                                  
CONECT   45   44   46   58                                                  
CONECT   46   45   47   57                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   46                                                            
CONECT   58   45                                                            
CONECT   59   44                                                            
CONECT   60    1                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₉O₂₁

Average Mass

843.7190 Da

Monoisotopic Mass

843.19783 Da

IUPAC Name

5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27+,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1

InChI Key

HCZDGTUAMVKZNE-DFUZMPSYSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agastache aurantiaca	Plant	KNApSAcK
Hyacinthus orientalis	Plant	KNApSAcK
Hyptis eriocephala	Plant	KNApSAcK
Lamium spp.	Plant	KNApSAcK
Lavandula stoechas	Plant	KNApSAcK
Perilla ocimoides var.crispa	Plant	KNApSAcK
Phlomis tuberosa	Plant	KNApSAcK
Prunella spp.	Plant	KNApSAcK
Salvia spp.	Plant	KNApSAcK
Satureja fruticosa	Plant	KNApSAcK
Stachys spp.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.43	ALOGPS
logP	1.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	342.26 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	205.45 m³·mol⁻¹	ChemAxon
Polarizability	78.64 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

Not Available

References

General References

Not Available

Showing NP-Card for Malonylshisonin (NP0054571)

MOL for NP0054571 (Malonylshisonin)

3D MOL for NP0054571 (Malonylshisonin)

3D SDF for NP0054571 (Malonylshisonin)

3D-SDF for NP0054571 (Malonylshisonin)

PDB for NP0054571 (Malonylshisonin)

3D PDB for NP0054571 (Malonylshisonin)

SMILES for NP0054571 (Malonylshisonin)

INCHI for NP0054571 (Malonylshisonin)

Structure for NP0054571 (Malonylshisonin)

3D Structure for NP0054571 (Malonylshisonin)