NP-MRD: Showing NP-Card for isoacteoside (NP0030419)

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Record Information

Version

1.0

Created at

2021-06-19 21:46:51 UTC

Updated at

2024-04-19 09:51:57 UTC

NP-MRD ID

NP0030419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoacteoside

Provided By

JEOL Database JEOL Logo

Description

isoacteoside is found in Acanthus ebracteatus, Barleria strigosa , Barnettia kerrii, Bauhinia tarapotensis, Dolichandrone serrulata, Fernandoa adenophylla, Fraxinus ornus , Globularia davisiana, Globularia trichosantha, Harpagophytum procumbens , Lamium purpureum L. , Lippia alba , Lippia dulcis TREV., Markhamia lutea , Markhamia stipulata , Maytenus loevis, Myoporum bontioides, Orobanche coerulescens , Phlomis brunneogaleata, Pithecotenium crucigerum (L.) A.H Gentry, Plantago asiatica , Prostanthera melissifolia, Rehmannia glutinosa , Scrophularia dentata, Scrophularia scopolii, Scrophularia scorodonia L., Stachys lanata, Stereospermum cylindricum , Strobilanthes crispus , Verbena littoralis , Verbena officinalis , Veronica polita, Veronica montana, Veronica persica , Veronica spuria and Clerodendrum inerme . It was first documented in 2000 (Galindez, J. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123463D          

 80 83  0  0  0  0            999 V2000
    3.5291   -5.8916    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.4998    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6566   -4.0205    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.7106    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   -1.7699    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.9028    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712   -0.4994    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831   -1.6553    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5708    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    1.0507    2.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0485    2.1568    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8570    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    0.7544    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    3.1214    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.1065    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.3132   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    4.3232   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    5.4389   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    6.5444   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    7.6649   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    6.5368    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    7.6254    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    5.4332    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6982    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3359   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7657    2.4749   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4759   -1.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3843    3.2645   -2.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3813    2.1487   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    2.1917   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.1206   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.0135   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0755   -3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.0198   -3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.1115   -4.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0357   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.3483    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0559    0.0027   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.6677    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2106   -1.3614   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.1484    1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6567   -3.2311    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -4.5280    1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1080   -4.9133    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -5.8540    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -6.5783    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -6.3080    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -3.8578    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4850   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.4630   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1140    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -2.3527    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.1652    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.2421    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.4318    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.0334    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.1624   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.4598   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    5.4204   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    7.5189   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    8.2596    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    5.4595    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8608   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.4192   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.5909   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.0731   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.1882   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.0542   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1638   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.9630   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.7066   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9723   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.8127    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.8545   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -3.3265   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.8796   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.4300    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -2.3891    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -5.2645    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.7262    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 37  1  0  0  0  0
 31 32  2  0  0  0  0
 37  6  1  0  0  0  0
 32 34  1  0  0  0  0
  6  7  1  0  0  0  0
 34 36  2  0  0  0  0
 36 29  1  0  0  0  0
  7  9  1  0  0  0  0
 34 35  1  0  0  0  0
  9 24  1  0  0  0  0
 32 33  1  0  0  0  0
 24 25  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 12 14  1  0  0  0  0
 43 41  1  0  0  0  0
 14 15  2  0  0  0  0
 41 39  1  0  0  0  0
 15 16  1  0  0  0  0
 39  4  1  0  0  0  0
 16 17  2  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 18 19  2  0  0  0  0
  2 43  1  0  0  0  0
 19 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 23  2  0  0  0  0
 23 16  1  0  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
 39 40  1  0  0  0  0
 19 20  1  0  0  0  0
 41 42  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 43 44  1  0  0  0  0
  2  1  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 25 63  1  6  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
  6 50  1  6  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
  9 53  1  6  0  0  0
 44 80  1  0  0  0  0
 43 79  1  6  0  0  0
  4 49  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
 39 75  1  6  0  0  0
 40 76  1  0  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 36 72  1  0  0  0  0
 35 71  1  0  0  0  0
 33 70  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 23 62  1  0  0  0  0
 22 61  1  0  0  0  0
 20 60  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    3.5291   -5.8916    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.4998    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6566   -4.0205    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.7106    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   -1.7699    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.9028    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712   -0.4994    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831   -1.6553    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5708    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    1.0507    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    2.1568    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8570    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    0.7544    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    3.1214    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.1065    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.3132   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    4.3232   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    5.4389   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    6.5444   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    7.6649   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    6.5368    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    7.6254    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    5.4332    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6982    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3359   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7657    2.4749   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4759   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    3.2645   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.1487   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    2.1917   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.1206   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.0135   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0755   -3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.0198   -3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.1115   -4.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0357   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.3483    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0559    0.0027   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.6677    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2106   -1.3614   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.1484    1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6567   -3.2311    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -4.5280    1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1080   -4.9133    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -5.8540    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -6.5783    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -6.3080    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -3.8578    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4850   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.4630   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1140    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -2.3527    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.1652    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.2421    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.4318    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.0334    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.1624   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.4598   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    5.4204   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    7.5189   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    8.2596    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    5.4595    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8608   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.4192   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.5909   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.0731   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.1882   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.0542   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1638   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.9630   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.7066   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9723   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.8127    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.8545   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -3.3265   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.8796   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.4300    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -2.3891    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -5.2645    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.7262    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 29 30  2  0
 30 31  1  0
 25 37  1  0
 31 32  2  0
 37  6  1  0
 32 34  1  0
  6  7  1  0
 34 36  2  0
 36 29  1  0
  7  9  1  0
 34 35  1  0
  9 24  1  0
 32 33  1  0
 24 25  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
  7  8  1  0
  6  5  1  0
 12 14  1  0
 43 41  1  0
 14 15  2  0
 41 39  1  0
 15 16  1  0
 39  4  1  0
 16 17  2  0
  4  3  1  0
 17 18  1  0
  3  2  1  0
 18 19  2  0
  2 43  1  0
 19 21  1  0
  4  5  1  0
 21 23  2  0
 23 16  1  0
 12 13  2  0
 21 22  1  0
 39 40  1  0
 19 20  1  0
 41 42  1  0
 12 11  1  0
 10 11  1  0
  9 10  1  0
 25 26  1  0
 43 44  1  0
  2  1  1  0
 10 54  1  0
 10 55  1  0
 25 63  1  6
  7 51  1  1
  8 52  1  0
  6 50  1  6
 37 73  1  1
 38 74  1  0
  9 53  1  6
 44 80  1  0
 43 79  1  6
  4 49  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
 39 75  1  6
 40 76  1  0
 41 77  1  1
 42 78  1  0
 30 68  1  0
 31 69  1  0
 36 72  1  0
 35 71  1  0
 33 70  1  0
 28 66  1  0
 28 67  1  0
 27 64  1  0
 27 65  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 23 62  1  0
 22 61  1  0
 20 60  1  0
M  END


  Mrv1652306192123463D          

 80 83  0  0  0  0            999 V2000
    3.5291   -5.8916    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.4998    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6566   -4.0205    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.7106    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   -1.7699    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.9028    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712   -0.4994    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831   -1.6553    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5708    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    1.0507    2.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0485    2.1568    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8570    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    0.7544    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    3.1214    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.1065    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.3132   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    4.3232   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    5.4389   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    6.5444   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    7.6649   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    6.5368    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    7.6254    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    5.4332    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6982    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3359   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7657    2.4749   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4759   -1.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3843    3.2645   -2.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3813    2.1487   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    2.1917   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.1206   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.0135   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0755   -3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.0198   -3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.1115   -4.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0357   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.3483    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0559    0.0027   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.6677    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2106   -1.3614   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.1484    1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6567   -3.2311    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -4.5280    1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1080   -4.9133    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -5.8540    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -6.5783    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -6.3080    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -3.8578    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4850   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.4630   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1140    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -2.3527    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.1652    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.2421    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.4318    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.0334    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.1624   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.4598   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    5.4204   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    7.5189   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    8.2596    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    5.4595    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8608   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.4192   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.5909   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.0731   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.1882   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.0542   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1638   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.9630   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.7066   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9723   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.8127    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.8545   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -3.3265   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.8796   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.4300    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -2.3891    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -5.2645    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.7262    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 37  1  0  0  0  0
 31 32  2  0  0  0  0
 37  6  1  0  0  0  0
 32 34  1  0  0  0  0
  6  7  1  0  0  0  0
 34 36  2  0  0  0  0
 36 29  1  0  0  0  0
  7  9  1  0  0  0  0
 34 35  1  0  0  0  0
  9 24  1  0  0  0  0
 32 33  1  0  0  0  0
 24 25  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 12 14  1  0  0  0  0
 43 41  1  0  0  0  0
 14 15  2  0  0  0  0
 41 39  1  0  0  0  0
 15 16  1  0  0  0  0
 39  4  1  0  0  0  0
 16 17  2  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 18 19  2  0  0  0  0
  2 43  1  0  0  0  0
 19 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 23  2  0  0  0  0
 23 16  1  0  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
 39 40  1  0  0  0  0
 19 20  1  0  0  0  0
 41 42  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 43 44  1  0  0  0  0
  2  1  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 25 63  1  6  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
  6 50  1  6  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
  9 53  1  6  0  0  0
 44 80  1  0  0  0  0
 43 79  1  6  0  0  0
  4 49  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
 39 75  1  6  0  0  0
 40 76  1  0  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 36 72  1  0  0  0  0
 35 71  1  0  0  0  0
 33 70  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 23 62  1  0  0  0  0
 22 61  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
FNMHEHXNBNCPCI-FPASGECCSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.53465856924977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643128025881985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010202864848798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559601056599815

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    3.5291   -5.8916    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.4998    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6566   -4.0205    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.7106    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   -1.7699    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.9028    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712   -0.4994    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831   -1.6553    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5708    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    1.0507    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    2.1568    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8570    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    0.7544    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    3.1214    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.1065    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.3132   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    4.3232   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    5.4389   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    6.5444   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    7.6649   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    6.5368    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    7.6254    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    5.4332    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6982    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3359   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7657    2.4749   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4759   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    3.2645   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.1487   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    2.1917   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.1206   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.0135   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0755   -3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.0198   -3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.1115   -4.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0357   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.3483    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0559    0.0027   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.6677    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2106   -1.3614   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.1484    1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6567   -3.2311    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -4.5280    1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1080   -4.9133    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -5.8540    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -6.5783    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -6.3080    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -3.8578    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4850   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.4630   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1140    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -2.3527    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.1652    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.2421    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.4318    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.0334    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.1624   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.4598   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    5.4204   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    7.5189   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    8.2596    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    5.4595    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8608   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.4192   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.5909   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.0731   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.1882   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.0542   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1638   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.9630   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.7066   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9723   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.8127    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.8545   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -3.3265   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.8796   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.4300    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -2.3891    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -5.2645    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.7262    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 29 30  2  0
 30 31  1  0
 25 37  1  0
 31 32  2  0
 37  6  1  0
 32 34  1  0
  6  7  1  0
 34 36  2  0
 36 29  1  0
  7  9  1  0
 34 35  1  0
  9 24  1  0
 32 33  1  0
 24 25  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
  7  8  1  0
  6  5  1  0
 12 14  1  0
 43 41  1  0
 14 15  2  0
 41 39  1  0
 15 16  1  0
 39  4  1  0
 16 17  2  0
  4  3  1  0
 17 18  1  0
  3  2  1  0
 18 19  2  0
  2 43  1  0
 19 21  1  0
  4  5  1  0
 21 23  2  0
 23 16  1  0
 12 13  2  0
 21 22  1  0
 39 40  1  0
 19 20  1  0
 41 42  1  0
 12 11  1  0
 10 11  1  0
  9 10  1  0
 25 26  1  0
 43 44  1  0
  2  1  1  0
 10 54  1  0
 10 55  1  0
 25 63  1  6
  7 51  1  1
  8 52  1  0
  6 50  1  6
 37 73  1  1
 38 74  1  0
  9 53  1  6
 44 80  1  0
 43 79  1  6
  4 49  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
 39 75  1  6
 40 76  1  0
 41 77  1  1
 42 78  1  0
 30 68  1  0
 31 69  1  0
 36 72  1  0
 35 71  1  0
 33 70  1  0
 28 66  1  0
 28 67  1  0
 27 64  1  0
 27 65  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 23 62  1  0
 22 61  1  0
 20 60  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  C   UNK     0       3.529  -5.892   2.061  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.120  -4.500   1.858  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.657  -4.021   0.586  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.132  -2.711   0.266  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.615  -1.770   1.212  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.606  -0.903   0.662  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.671  -0.499   1.815  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.983  -1.655   2.297  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.672   0.571   1.347  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   1.051   2.513  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.048   2.157   2.130  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.122   1.857   1.365  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.457   0.754   0.965  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.824   3.121   1.062  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.953   3.107   0.339  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.698   4.313  -0.045  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.376   4.323  -1.277  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.117   5.439  -1.685  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.187   6.544  -0.849  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.893   7.665  -1.186  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.532   6.537   0.379  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.613   7.625   1.200  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.796   5.433   0.791  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.383   1.698   0.805  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.131   1.336  -0.352  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.766   2.475  -0.945  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.844   3.476  -1.392  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.384   3.264  -2.842  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.381   2.149  -3.023  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.868   2.192  -2.378  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.761   1.121  -2.476  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.412   0.014  -3.237  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.231  -1.075  -3.345  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.195  -0.020  -3.910  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.141  -1.111  -4.659  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.702   1.036  -3.815  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.245   0.348   0.043  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.056   0.003  -1.097  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.674  -2.668   0.245  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.211  -1.361  -0.019  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.221  -3.148   1.587  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.657  -3.231   1.535  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.654  -4.528   1.927  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.108  -4.913   3.227  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.436  -5.854   1.992  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.869  -6.578   1.278  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.801  -6.308   3.035  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.719  -3.858   2.653  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.776  -2.485  -0.746  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.025  -1.463  -0.084  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.276  -0.114   2.647  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.661  -2.353   2.399  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.019   0.165   0.564  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.818   0.242   2.928  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.428   1.432   3.322  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.369   4.033   1.430  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.359   2.162  -0.020  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.325   3.460  -1.938  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.623   5.420  -2.644  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.297   7.519  -2.059  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.177   8.260   0.714  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.317   5.460   1.766  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.485   0.861  -1.093  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.401   4.419  -1.360  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.005   3.591  -0.697  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.264   3.073  -3.469  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.923   4.188  -3.213  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.145   3.054  -1.775  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.708   1.164  -1.948  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.962  -0.963  -2.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.632  -1.707  -4.582  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.652   0.972  -4.338  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.926   0.813   0.768  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.193   0.855  -1.566  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.046  -3.326  -0.549  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.541  -0.880  -0.552  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.997  -2.430   2.385  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.936  -2.389   1.119  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.052  -5.264   1.217  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.069  -4.726   3.225  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3   43    1   48                                             
CONECT    3    4    2                                                       
CONECT    4   39    3    5   49                                             
CONECT    5    6    4                                                       
CONECT    6   37    7    5   50                                             
CONECT    7    6    9    8   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   24   10   53                                             
CONECT   10   11    9   54   55                                             
CONECT   11   12   10                                                       
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   60                                                       
CONECT   21   19   23   22                                                  
CONECT   22   21   61                                                       
CONECT   23   21   16   62                                                  
CONECT   24    9   25                                                       
CONECT   25   37   24   26   63                                             
CONECT   26   27   25                                                       
CONECT   27   28   26   64   65                                             
CONECT   28   29   27   66   67                                             
CONECT   29   30   36   28                                                  
CONECT   30   29   31   68                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   70                                                       
CONECT   34   32   36   35                                                  
CONECT   35   34   71                                                       
CONECT   36   34   29   72                                                  
CONECT   37   38   25    6   73                                             
CONECT   38   37   74                                                       
CONECT   39   41    4   40   75                                             
CONECT   40   39   76                                                       
CONECT   41   43   39   42   77                                             
CONECT   42   41   78                                                       
CONECT   43   41    2   44   79                                             
CONECT   44   43   80                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    3.5291   -5.8916    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.4998    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6566   -4.0205    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.7106    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   -1.7699    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.9028    0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712   -0.4994    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831   -1.6553    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5708    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    1.0507    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    2.1568    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8570    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    0.7544    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    3.1214    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.1065    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    4.3132   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    4.3232   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    5.4389   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    6.5444   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    7.6649   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    6.5368    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    7.6254    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    5.4332    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6982    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3359   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7657    2.4749   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4759   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    3.2645   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.1487   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    2.1917   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.1206   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.0135   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0755   -3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.0198   -3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.1115   -4.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0357   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.3483    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0559    0.0027   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.6677    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2106   -1.3614   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.1484    1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6567   -3.2311    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -4.5280    1.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1080   -4.9133    3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -5.8540    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -6.5783    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -6.3080    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -3.8578    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4850   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.4630   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1140    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -2.3527    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.1652    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.2421    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.4318    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.0334    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.1624   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.4598   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    5.4204   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    7.5189   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    8.2596    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    5.4595    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8608   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    4.4192   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    3.5909   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.0731   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.1882   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.0542   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1638   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.9630   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.7066   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.9723   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.8127    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.8545   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -3.3265   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.8796   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -2.4300    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -2.3891    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -5.2645    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -4.7262    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 29 30  2  0
 30 31  1  0
 25 37  1  0
 31 32  2  0
 37  6  1  0
 32 34  1  0
  6  7  1  0
 34 36  2  0
 36 29  1  0
  7  9  1  0
 34 35  1  0
  9 24  1  0
 32 33  1  0
 24 25  1  0
 29 28  1  0
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 27 26  1  0
  7  8  1  0
  6  5  1  0
 12 14  1  0
 43 41  1  0
 14 15  2  0
 41 39  1  0
 15 16  1  0
 39  4  1  0
 16 17  2  0
  4  3  1  0
 17 18  1  0
  3  2  1  0
 18 19  2  0
  2 43  1  0
 19 21  1  0
  4  5  1  0
 21 23  2  0
 23 16  1  0
 12 13  2  0
 21 22  1  0
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 19 20  1  0
 41 42  1  0
 12 11  1  0
 10 11  1  0
  9 10  1  0
 25 26  1  0
 43 44  1  0
  2  1  1  0
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  7 51  1  1
  8 52  1  0
  6 50  1  6
 37 73  1  1
 38 74  1  0
  9 53  1  6
 44 80  1  0
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  4 49  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
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 27 64  1  0
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 18 59  1  0
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 22 61  1  0
 20 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₅

Average Mass

624.5920 Da

Monoisotopic Mass

624.20542 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

InChI Key

FNMHEHXNBNCPCI-FPASGECCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Acanthus ebracteatus	Plant	KNApSAcK
Barleria strigosa	Plant	KNApSAcK
Barnettia kerrii	Plant	KNApSAcK
Bauhinia tarapotensis	Plant	KNApSAcK
Dolichandrone serrulata	Plant	KNApSAcK
Fernandoa adenophylla	Plant	KNApSAcK
Fraxinus ornus	Plant	KNApSAcK
Globularia davisiana	Plant	KNApSAcK
Globularia trichosantha	Plant	KNApSAcK
Harpagophytum procumbens	Plant	KNApSAcK
Lamium purpureum L.	Plant	KNApSAcK
Lippia alba	Plant	KNApSAcK
Lippia dulcis TREV.	Plant	KNApSAcK
Markhamia lutea	Plant	KNApSAcK
Markhamia stipulata	Plant	KNApSAcK
Maytenus loevis	Plant	KNApSAcK
Myoporum bontioides	Plant	KNApSAcK
Orobanche coerulescens	Plant	KNApSAcK
Phlomis brunneogaleata	Plant	KNApSAcK
Pithecotenium crucigerum (L.) A.H Gentry	-	KNApSAcK
Plantago asiatica	Plant	KNApSAcK
Prostanthera melissifolia	Plant	KNApSAcK
Rehmannia glutinosa	Plant	KNApSAcK
Scrophularia dentata	Plant	KNApSAcK
Scrophularia scopolii	Plant	KNApSAcK
Scrophularia scorodonia	JEOL database	Galindez, J. S., et al, Magn. Reson. Chem. 38, 688 (2000)
Stachys lanata	Plant	KNApSAcK
Stereospermum cylindricum	Plant	KNApSAcK
Strobilanthes crispus	Plant	KNApSAcK
Verbena littoralis	Plant	KNApSAcK
Verbena officinalis	Plant	KNApSAcK
Veronica didyma	Plant	KNApSAcK
Veronica montana	Plant	KNApSAcK
Veronica persica	Plant	KNApSAcK
Veronica spuria	Plant	KNApSAcK
Volkameria inermis	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	1.05	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	61.53 Å³	ChemAxon
Number of Rings	4	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

Galindez, J. S., et al. (2000). Galindez, J. S., et al, Magn. Reson. Chem. 38, 688 (2000). Mag. Reson. Chem..

Showing NP-Card for isoacteoside (NP0030419)

MOL for NP0030419 (isoacteoside)

3D MOL for NP0030419 (isoacteoside)

3D SDF for NP0030419 (isoacteoside)

3D-SDF for NP0030419 (isoacteoside)

PDB for NP0030419 (isoacteoside)

3D PDB for NP0030419 (isoacteoside)

SMILES for NP0030419 (isoacteoside)

INCHI for NP0030419 (isoacteoside)

Structure for NP0030419 (isoacteoside)

3D Structure for NP0030419 (isoacteoside)