NP-MRD: Showing NP-Card for 5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid (NP0240343)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 00:08:51 UTC

Updated at

2022-09-07 00:08:51 UTC

NP-MRD ID

NP0240343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid

Description

5-[(3-{[4-({[3-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid is found in Medicago truncatula. 5-[(3-{[4-({[3-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502242D          

 56 60  0  0  0  0            999 V2000
   -1.7928    6.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    4.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    4.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    3.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -7.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -7.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 30 51  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
 19 53  1  0  0  0  0
 53 54  2  0  0  0  0
 16 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
  -11.2658   -0.8368   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1143   -0.7710   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7725   -0.5444   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4754   -0.3423   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1424   -0.1132    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8075    0.1151    1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7800    1.0253    2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7739    0.5374   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0011    1.9807   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2211    2.2159   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4867    0.4986    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.4068    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536   -1.4984   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -2.3682   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -2.1886    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -3.1847   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -3.2734    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -2.4374    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -1.2616    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -2.9414    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.1466    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.1464    0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8114   -0.3522   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.7846   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -1.4061   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -0.0920   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    0.4091    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    1.4924   -0.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7072    1.2832   -1.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7972    1.7009   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    0.9137    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7586    1.5592    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778    0.8372    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610   -0.5212    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126   -1.2225    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9004   -1.1604    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496   -2.6033    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -3.1958   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9319   -3.3896    0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4532   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    2.0916   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    3.2815   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    3.8092   -0.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2751    4.3733   -0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990    2.7836    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4498    3.2061    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.1902    0.9724 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2157    0.9919    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.0975    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.2114    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    0.8896    1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.0134    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2152   -0.0960    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5120   -0.2921    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8114   -0.5175   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1058   -0.7159   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2277   -1.1047   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2039    0.2026   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6283   -1.5352   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6781   -0.3764   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033   -0.8426    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8903    0.5753    2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095   -0.0979   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.3463   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9230    2.6154    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7763    2.7727   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085   -1.6347   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -3.2102   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -4.1477   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.3192   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.6689    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -2.8401    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -0.5860   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -1.5048   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -2.9060   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    0.5583   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    1.6480   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    0.2079   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    2.6305    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5648    1.3283    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6180   -0.7063    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   -3.5139    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -0.9772   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    4.0358   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.2386   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.6434   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    5.1045   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.6094    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    3.4478    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.6900    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.1552    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9388    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.1503    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.0212    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.9322    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9774    0.0853    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2840   -0.2625    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8549   -0.6921   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 45  1  0
 45 46  1  0
 45 43  1  0
 43 44  1  0
 43 42  1  0
 42 41  1  0
 41 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 40  2  0
 36 37  1  0
 37 39  1  0
 37 38  2  0
 26 47  1  0
 47 48  1  0
 15 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 55  3  1  0
 50 12  1  0
 47 22  1  0
 29 28  1  0
 40 31  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
 53 96  1  0
 54 97  1  0
 56 98  1  0
  6 61  1  1
  7 62  1  0
  8 63  1  6
  9 64  1  0
  9 65  1  0
 10 66  1  0
 13 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  6
 28 77  1  6
 45 88  1  1
 46 89  1  0
 43 86  1  6
 44 87  1  0
 42 84  1  0
 42 85  1  0
 29 78  1  6
 32 79  1  0
 33 80  1  0
 35 81  1  0
 40 83  1  0
 39 82  1  0
 47 90  1  1
 48 91  1  0
 49 92  1  0
 52 93  1  0
 52 94  1  0
 52 95  1  0
M  END


  Mrv1533004201502242D          

 56 60  0  0  0  0            999 V2000
   -1.7928    6.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    4.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    4.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    3.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -7.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -7.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 30 51  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
 19 53  1  0  0  0  0
 53 54  2  0  0  0  0
 16 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(O)C(CO)OC1=CC=C(C=CC(=O)OCC2(O)COC(OC3C(O)C(O)COC3OC3=CC=C(O)C(=C3)C(O)=O)C2O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O19/c1-49-26-12-19(5-7-23(26)40)30(43)28(14-38)55-25-9-3-18(11-27(25)50-2)4-10-29(42)52-16-37(48)17-53-36(33(37)45)56-32-31(44)24(41)15-51-35(32)54-20-6-8-22(39)21(13-20)34(46)47/h3-13,24,28,30-33,35-36,38-41,43-45,48H,14-17H2,1-2H3,(H,46,47)

> <INCHI_KEY>
DQUIAEQXPXEISI-UHFFFAOYSA-N

> <FORMULA>
C37H42O19

> <MOLECULAR_WEIGHT>
790.724

> <EXACT_MASS>
790.232029132

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.29813392792353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4805807019999992

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.90321485899779

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.512085513558918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5206050757241805

> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995

> <JCHEM_REFRACTIVITY>
187.60389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -3.346  11.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.840  11.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.364  10.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.142   9.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.618   8.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.412   7.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.919   7.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.395   8.861   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.901   9.181   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.124   7.900   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.155   9.045   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.600   6.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.107   6.115   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.137   7.260   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.570   5.291   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.046   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.552   3.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.028   2.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.997   0.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.473  -0.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.443  -1.712   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.919  -3.176   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.425  -3.497   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.888  -4.321   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.303  -5.786   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.104  -9.300   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.816 -12.114   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.722 -10.868   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.443 -13.520   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.974 -13.681   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.538 -14.766   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.006 -14.605   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.152 -13.037   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.431 -15.690   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.867 -16.775   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.773 -18.021   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.494 -15.368   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.589 -14.122   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.025 -15.207   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.652 -13.800   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.931 -16.453   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.491   1.217   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.015   2.682   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.491   3.002   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.967   4.467   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   54                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   53                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   51                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46   41                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   30   26   52                                                  
CONECT   52   51                                                            
CONECT   53   19   54                                                       
CONECT   54   53   16   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoate	Generator

Chemical Formula

C₃₇H₄₂O₁₉

Average Mass

790.7240 Da

Monoisotopic Mass

790.23203 Da

IUPAC Name

5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)C(CO)OC1=CC=C(C=CC(=O)OCC2(O)COC(OC3C(O)C(O)COC3OC3=CC=C(O)C(=C3)C(O)=O)C2O)C=C1OC

InChI Identifier

InChI=1S/C37H42O19/c1-49-26-12-19(5-7-23(26)40)30(43)28(14-38)55-25-9-3-18(11-27(25)50-2)4-10-29(42)52-16-37(48)17-53-36(33(37)45)56-32-31(44)24(41)15-51-35(32)54-20-6-8-22(39)21(13-20)34(46)47/h3-13,24,28,30-33,35-36,38-41,43-45,48H,14-17H2,1-2H3,(H,46,47)

InChI Key

DQUIAEQXPXEISI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Medicago truncatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
4-alkoxyphenol
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Tertiary alcohol
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic alcohol
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	1.48	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	187.6 m³·mol⁻¹	ChemAxon
Polarizability	78.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid (NP0240343)

MOL for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

3D MOL for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

3D SDF for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

3D-SDF for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

PDB for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

3D PDB for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

SMILES for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

INCHI for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

Structure for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)

3D Structure for NP0240343 (5-[(3-{[4-({[3-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-hydroxybenzoic acid)