NP-MRD: Showing NP-Card for Agastenol (NP0024515)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 16:52:43 UTC

Updated at

2021-06-29 23:48:54 UTC

NP-MRD ID

NP0024515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agastenol

Provided By

JEOL Database JEOL Logo

Description

Agastenol is found in Agastache rugosa. It was first documented in 2002 (Lee, C., et al.). Based on a literature review very few articles have been published on [(2R,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118523D          

 61 64  0  0  0  0            999 V2000
   -3.8925   -3.5594   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.7134   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -4.5190   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.3093   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.2526   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9673   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1488   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.4209    1.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6803   -0.2417    1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.8461    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    2.0092    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.3253    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    4.4091    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    4.1761    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    5.2572    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    2.8792    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.8067    3.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5037    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.7988    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.2470   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3763    1.0687   -1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0221    1.1409   -1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.7915   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.5866   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6227   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.7408   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.5191   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.1841   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -0.0327   -3.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0673   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.2847   -4.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -4.4090   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -5.6222   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -5.6646   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -6.8679   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -3.1322   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -3.8726   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.8160   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.3960   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.6939   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5766    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.2658    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1480    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.5155    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    5.4269    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.8742    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0006    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.6141    5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.9048    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.7754    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1604   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0936   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6295   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.9951   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.6078   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.1700   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1962   -5.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.1830   -5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3719   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.5272   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -6.6781   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  7 20  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  2  0  0  0  0
 20 10  1  0  0  0  0
 14 16  1  0  0  0  0
  5  4  1  0  0  0  0
 16 19  2  0  0  0  0
 19 11  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  2  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
  3 34  1  0  0  0  0
 23 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  2  0  0  0  0
 34 33  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 33 32  1  0  0  0  0
 28 30  1  0  0  0  0
 32  5  2  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 20 21  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
  7  6  2  0  0  0  0
  2  1  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 20 51  1  1  0  0  0
 10 43  1  6  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
  6 40  1  0  0  0  0
  4 39  1  0  0  0  0
 33 60  1  0  0  0  0
 32 59  1  0  0  0  0
 35 61  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 19 50  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 29 56  1  0  0  0  0
 15 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   -3.8925   -3.5594   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.7134   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -4.5190   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.3093   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.2526   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9673   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1488   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.4209    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2417    1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.8461    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    2.0092    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.3253    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    4.4091    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    4.1761    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    5.2572    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    2.8792    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.8067    3.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5037    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.7988    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.2470   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3763    1.0687   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.1409   -1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.7915   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.5866   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6227   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.7408   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.5191   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.1841   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -0.0327   -3.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0673   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.2847   -4.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -4.4090   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -5.6222   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -5.6646   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -6.8679   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -3.1322   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -3.8726   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.8160   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.3960   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.6939   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5766    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.2658    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1480    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.5155    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    5.4269    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.8742    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0006    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.6141    5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.9048    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.7754    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1604   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0936   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6295   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.9951   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.6078   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.1700   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1962   -5.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.1830   -5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3719   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.5272   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -6.6781   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  7 20  1  0
 12 13  1  0
  6  5  1  0
 13 14  2  0
 20 10  1  0
 14 16  1  0
  5  4  1  0
 16 19  2  0
 19 11  1  0
 10  9  1  0
 21 22  1  0
  4  3  2  0
 22 23  1  0
  9  8  1  0
 23 24  2  0
  3 34  1  0
 23 25  1  0
 10 11  1  0
 25 26  2  0
 34 33  2  0
 26 27  1  0
 27 28  2  0
 33 32  1  0
 28 30  1  0
 32  5  2  0
 30 31  2  0
 31 25  1  0
 20 21  1  0
 28 29  1  0
  3  2  1  0
 14 15  1  0
  8  7  1  0
 16 17  1  0
 34 35  1  0
 17 18  1  0
  7  6  2  0
  2  1  1  0
  8 41  1  0
  8 42  1  0
 20 51  1  1
 10 43  1  6
 21 52  1  0
 21 53  1  0
  6 40  1  0
  4 39  1  0
 33 60  1  0
 32 59  1  0
 35 61  1  0
 12 44  1  0
 13 45  1  0
 19 50  1  0
 26 54  1  0
 27 55  1  0
 30 57  1  0
 31 58  1  0
 29 56  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306192118523D          

 61 64  0  0  0  0            999 V2000
   -3.8925   -3.5594   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.7134   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -4.5190   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.3093   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.2526   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9673   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1488   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.4209    1.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6803   -0.2417    1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.8461    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    2.0092    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.3253    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    4.4091    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    4.1761    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    5.2572    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    2.8792    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.8067    3.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5037    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.7988    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.2470   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3763    1.0687   -1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0221    1.1409   -1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.7915   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.5866   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6227   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.7408   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.5191   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.1841   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -0.0327   -3.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0673   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.2847   -4.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -4.4090   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -5.6222   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -5.6646   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -6.8679   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -3.1322   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -3.8726   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.8160   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.3960   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.6939   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5766    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.2658    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1480    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.5155    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    5.4269    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.8742    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0006    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.6141    5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.9048    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.7754    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1604   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0936   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6295   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.9951   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.6078   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.1700   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1962   -5.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.1830   -5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3719   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.5272   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -6.6781   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  7 20  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  2  0  0  0  0
 20 10  1  0  0  0  0
 14 16  1  0  0  0  0
  5  4  1  0  0  0  0
 16 19  2  0  0  0  0
 19 11  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  2  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
  3 34  1  0  0  0  0
 23 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  2  0  0  0  0
 34 33  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 33 32  1  0  0  0  0
 28 30  1  0  0  0  0
 32  5  2  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 20 21  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
  7  6  2  0  0  0  0
  2  1  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 20 51  1  1  0  0  0
 10 43  1  6  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
  6 40  1  0  0  0  0
  4 39  1  0  0  0  0
 33 60  1  0  0  0  0
 32 59  1  0  0  0  0
 35 61  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 19 50  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 29 56  1  0  0  0  0
 15 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@]1([H])\C(=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])([H])O[C@@]1([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11+/t21-,26+/m1/s1

> <INCHI_KEY>
NYOJCGUMMQIVQV-IKZXVXKRSA-N

> <FORMULA>
C27H26O8

> <MOLECULAR_WEIGHT>
478.497

> <EXACT_MASS>
478.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.86822659369366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.252119090666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.649706255430614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.468175257894778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059101945523513

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
129.76950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   -3.8925   -3.5594   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.7134   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -4.5190   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.3093   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.2526   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9673   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1488   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.4209    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2417    1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.8461    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    2.0092    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.3253    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    4.4091    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    4.1761    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    5.2572    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    2.8792    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.8067    3.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5037    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.7988    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.2470   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3763    1.0687   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.1409   -1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.7915   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.5866   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6227   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.7408   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.5191   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.1841   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -0.0327   -3.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0673   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.2847   -4.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -4.4090   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -5.6222   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -5.6646   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -6.8679   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -3.1322   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -3.8726   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.8160   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.3960   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.6939   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5766    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.2658    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1480    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.5155    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    5.4269    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.8742    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0006    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.6141    5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.9048    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.7754    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1604   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0936   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6295   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.9951   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.6078   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.1700   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1962   -5.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.1830   -5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3719   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.5272   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -6.6781   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  7 20  1  0
 12 13  1  0
  6  5  1  0
 13 14  2  0
 20 10  1  0
 14 16  1  0
  5  4  1  0
 16 19  2  0
 19 11  1  0
 10  9  1  0
 21 22  1  0
  4  3  2  0
 22 23  1  0
  9  8  1  0
 23 24  2  0
  3 34  1  0
 23 25  1  0
 10 11  1  0
 25 26  2  0
 34 33  2  0
 26 27  1  0
 27 28  2  0
 33 32  1  0
 28 30  1  0
 32  5  2  0
 30 31  2  0
 31 25  1  0
 20 21  1  0
 28 29  1  0
  3  2  1  0
 14 15  1  0
  8  7  1  0
 16 17  1  0
 34 35  1  0
 17 18  1  0
  7  6  2  0
  2  1  1  0
  8 41  1  0
  8 42  1  0
 20 51  1  1
 10 43  1  6
 21 52  1  0
 21 53  1  0
  6 40  1  0
  4 39  1  0
 33 60  1  0
 32 59  1  0
 35 61  1  0
 12 44  1  0
 13 45  1  0
 19 50  1  0
 26 54  1  0
 27 55  1  0
 30 57  1  0
 31 58  1  0
 29 56  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  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      -3.893  -3.559  -2.394  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.165  -4.713  -1.984  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.851  -4.519  -1.642  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.160  -3.309  -1.688  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.190  -3.253  -1.303  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.888  -1.967  -1.340  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.969  -1.149  -0.277  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.416  -1.421   1.090  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.680  -0.242   1.865  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.799   0.846   0.928  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.522   2.009   1.573  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.143   3.325   1.260  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.817   4.409   1.820  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.869   4.176   2.696  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.515   5.257   3.232  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.268   2.879   3.034  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.319   2.807   3.913  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.695   1.504   4.344  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.593   1.799   2.465  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.549   0.247  -0.269  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.376   1.069  -1.552  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.022   1.141  -1.890  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.356   0.792  -3.155  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.419   0.587  -4.075  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.829   0.623  -3.277  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.694   0.741  -2.180  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.064   0.519  -2.342  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.567   0.184  -3.594  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.907  -0.033  -3.700  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.725   0.067  -4.695  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.354   0.285  -4.534  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.848  -4.409  -0.872  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.163  -5.622  -0.826  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.173  -5.665  -1.210  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.822  -6.868  -1.153  0.00  0.00           O+0
HETATM   36  H   UNK     0      -3.469  -3.132  -3.309  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.917  -3.873  -2.617  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.938  -2.816  -1.592  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.644  -2.396  -2.017  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.299  -1.694  -2.309  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.668  -1.577   1.067  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.907  -2.266   1.579  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.226   1.148   0.671  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.319   3.515   0.575  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.526   5.427   1.579  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.199   4.874   3.815  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.866   1.001   4.854  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.511   1.614   5.065  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.069   0.905   3.508  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.871   0.775   2.699  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.620   0.160  -0.038  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.732   2.094  -1.405  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.979   0.630  -2.355  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.319   0.995  -1.192  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.737   0.608  -1.492  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.132  -0.170  -4.636  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.109  -0.196  -5.676  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.692   0.183  -5.393  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.892  -4.372  -0.571  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.663  -6.527  -0.495  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.730  -6.678  -1.460  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4   34    2                                                  
CONECT    4    5    3   39                                                  
CONECT    5    6    4   32                                                  
CONECT    6    5    7   40                                                  
CONECT    7   20    8    6                                                  
CONECT    8    9    7   41   42                                             
CONECT    9   10    8                                                       
CONECT   10   20    9   11   43                                             
CONECT   11   12   19   10                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   46                                                       
CONECT   16   14   19   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   47   48   49                                             
CONECT   19   16   11   50                                                  
CONECT   20    7   10   21   51                                             
CONECT   21   22   20   52   53                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   55                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   56                                                       
CONECT   30   28   31   57                                                  
CONECT   31   30   25   58                                                  
CONECT   32   33    5   59                                                  
CONECT   33   34   32   60                                                  
CONECT   34    3   33   35                                                  
CONECT   35   34   61                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   35                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
   -3.8925   -3.5594   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -4.7134   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -4.5190   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.3093   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.2526   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9673   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1488   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.4209    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2417    1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.8461    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    2.0092    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.3253    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    4.4091    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    4.1761    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    5.2572    3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    2.8792    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.8067    3.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.5037    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.7988    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.2470   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3763    1.0687   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.1409   -1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.7915   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.5866   -4.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6227   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.7408   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.5191   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.1841   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -0.0327   -3.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.0673   -4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.2847   -4.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -4.4090   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -5.6222   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -5.6646   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -6.8679   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -3.1322   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -3.8726   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.8160   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.3960   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.6939   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5766    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.2658    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1480    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.5155    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    5.4269    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.8742    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0006    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.6141    5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.9048    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.7754    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.1604   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0936   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6295   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.9951   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.6078   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.1700   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1962   -5.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.1830   -5.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -4.3719   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.5272   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -6.6781   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  7 20  1  0
 12 13  1  0
  6  5  1  0
 13 14  2  0
 20 10  1  0
 14 16  1  0
  5  4  1  0
 16 19  2  0
 19 11  1  0
 10  9  1  0
 21 22  1  0
  4  3  2  0
 22 23  1  0
  9  8  1  0
 23 24  2  0
  3 34  1  0
 23 25  1  0
 10 11  1  0
 25 26  2  0
 34 33  2  0
 26 27  1  0
 27 28  2  0
 33 32  1  0
 28 30  1  0
 32  5  2  0
 30 31  2  0
 31 25  1  0
 20 21  1  0
 28 29  1  0
  3  2  1  0
 14 15  1  0
  8  7  1  0
 16 17  1  0
 34 35  1  0
 17 18  1  0
  7  6  2  0
  2  1  1  0
  8 41  1  0
  8 42  1  0
 20 51  1  1
 10 43  1  6
 21 52  1  0
 21 53  1  0
  6 40  1  0
  4 39  1  0
 33 60  1  0
 32 59  1  0
 35 61  1  0
 12 44  1  0
 13 45  1  0
 19 50  1  0
 26 54  1  0
 27 55  1  0
 30 57  1  0
 31 58  1  0
 29 56  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4Z)-2-(4-Hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₆O₈

Average Mass

478.4970 Da

Monoisotopic Mass

478.16277 Da

IUPAC Name

[(2R,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate

Traditional Name

[(2R,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@]1([H])\C(=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])([H])O[C@@]1([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11+/t21-,26+/m1/s1

InChI Key

NYOJCGUMMQIVQV-IKZXVXKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agastache rugosa	JEOL database	Lee, C., et al, J. Nat. Prod. 65, 414 (2002)

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	3.71	ALOGPS
logP	4.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	49.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10269412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21635715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, C., et al. (2002). Lee, C., et al, J. Nat. Prod. 65, 414 (2002). J. Nat. Prod..

Showing NP-Card for Agastenol (NP0024515)

MOL for NP0024515 (Agastenol)

3D MOL for NP0024515 (Agastenol)

3D SDF for NP0024515 (Agastenol)

3D-SDF for NP0024515 (Agastenol)

PDB for NP0024515 (Agastenol)

3D PDB for NP0024515 (Agastenol)

SMILES for NP0024515 (Agastenol)

INCHI for NP0024515 (Agastenol)

Structure for NP0024515 (Agastenol)

3D Structure for NP0024515 (Agastenol)