NP-MRD: Showing NP-Card for (2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0244019)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 04:42:00 UTC

Updated at

2022-09-07 04:42:01 UTC

NP-MRD ID

NP0244019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

J936.191J belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. (2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Camellia sinensis. Based on a literature review very few articles have been published on J936.191J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206422D          

 55 62  0  0  1  0            999 V2000
    5.1555    3.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9207    1.6614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -0.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6740    1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    4.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2898    4.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5608    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9706    0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  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
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  6  0  0  0
 55 41  1  6  0  0  0
 36 55  1  0  0  0  0
  6 55  1  0  0  0  0
M  END

     RDKit          3D

 83 90  0  0  0  0  0  0  0  0999 V2000
    2.4442    0.8345    4.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.3097    3.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    0.8633    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    2.0773    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    0.2646    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.9644    1.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4445   -2.0446    0.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0914   -1.8295   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -2.5839   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -2.4960   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -3.2332   -4.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -3.1398   -5.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -4.0555   -3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -4.1355   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -4.9641   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -3.4061   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -3.5027   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -2.1681    0.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5144   -1.1293   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.5051    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.9444    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.5836   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    1.0174   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.0565   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    2.4596   -3.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    2.6452   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    3.6865   -2.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.2362   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    2.8624    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.1905    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.5125    3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.9475    3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.5919    5.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -2.7062    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -3.8230    3.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.1729    2.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9680   -3.0562    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.1184    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -1.1122    4.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.1701    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.1930    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.6844    0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1635    1.5733    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    2.3336    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    2.7544    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    3.5208   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1760    3.8840   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751    3.8724   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842    3.4545   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    3.8312   -3.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    2.6925   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.2808   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.5272   -0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6543    2.4792    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.1904    1.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9109    2.3044    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.8226    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -3.0022    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.8612   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -3.6647   -6.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -4.6081   -4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -5.1390   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -3.8045   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -4.2395    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -2.3545    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.5637   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    3.1920   -3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    4.1668   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    2.6287    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.8959    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -2.5835    5.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -2.8393    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    0.4593    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.0319   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5992    2.4415    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043    4.4359   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    4.4725   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    3.5502   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.6228   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    3.1516   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.9399   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.0135    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -1.8760    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 53  1  0
 53 52  1  0
 52 51  1  0
 51 49  2  0
 49 50  1  0
 49 48  1  0
 48 46  2  0
 46 47  1  0
 46 45  1  0
 45 44  2  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  2  0
 40 38  1  0
 38 39  2  0
 38 36  1  0
 36 37  1  6
 36 55  1  0
 55  6  1  0
  6  5  1  6
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 32  1  0
 32 33  1  0
 32 31  2  0
 31 34  1  0
 34 35  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 42 53  1  0
 55 41  1  0
 31  6  1  0
 18  7  1  0
 30 22  1  0
 44 51  1  0
 34 36  1  0
 16  9  1  0
 54 82  1  0
 53 81  1  6
 52 79  1  0
 52 80  1  0
 50 78  1  0
 48 77  1  0
 47 76  1  0
 45 75  1  0
 42 74  1  6
 40 73  1  0
 37 72  1  0
 55 83  1  6
  5 57  1  0
  4 56  1  0
 33 71  1  0
  7 58  1  1
 10 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  1
 23 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
M  END


  Mrv1652309072206422D          

 55 62  0  0  1  0            999 V2000
    5.1555    3.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9207    1.6614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -0.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6740    1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    4.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2898    4.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5608    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9706    0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  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
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  6  0  0  0
 55 41  1  6  0  0  0
 36 55  1  0  0  0  0
  6 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)[C@@]2(O)[C@@H]1[C@]1(C=C(O)C(=O)C(O)=C1C2=O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2/t21-,25-,31-,32+,34+,36-,37-/m1/s1

> <INCHI_KEY>
WCQMIZTZMRUYPY-ZDJLAWDKSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.613

> <EXACT_MASS>
760.127564062

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89476924051176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(3aS,3bS,8aS)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-1H,3aH,3bH,6H,8H,8aH-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
1.7215357046666653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.06559601227229

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.998285147213793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1049258134761084

> <JCHEM_POLAR_SURFACE_AREA>
318.5

> <JCHEM_REFRACTIVITY>
184.12199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(3aS,3bS,8aS)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3aH-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       9.624   5.820   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.250   2.733   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.452   3.101   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.926   2.654   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.276   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.749   0.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.099  -0.792   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.565  -1.452   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.975  -1.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.501  -1.398   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.370  -3.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.152   0.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.678   0.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.328   2.048   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.125   2.899   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.374   1.249   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.721  -0.102   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.868   0.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.479  -0.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.033  -0.895   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.537  -2.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.042   0.269   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.554  -0.022   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.538   1.724   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.547   2.888   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.026   2.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.568   7.981   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.286   6.955   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.621   8.524   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.408   7.552   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.518   5.995   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.263   7.079   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.365   2.101   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.047   1.305   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.077  -0.234   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.241  -1.031   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.211  -2.570   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.397  -3.711   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.138  -3.314   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.456  -2.518   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.174  -4.011   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.426  -0.978   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.744  -0.182   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.714   1.358   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.545   0.960   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.562   4.571   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   31   55                                             
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31    6   32   34                                                  
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   55                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   55                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   42   54                                                  
CONECT   54   53                                                            
CONECT   55   41   36    6                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈O₁₈

Average Mass

760.6130 Da

Monoisotopic Mass

760.12756 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)[C@@]2(O)[C@@H]1[C@]1(C=C(O)C(=O)C(O)=C1C2=O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2/t21-,25-,31-,32+,34+,36-,37-/m1/s1

InChI Key

WCQMIZTZMRUYPY-ZDJLAWDKSA-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
Camellia sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103882786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132472926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0244019)

MOL for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0244019 ((2r,3r)-2-[(3as,3bs,8as)-5,7,8a-trihydroxy-1,6,8-trioxo-3-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-3ah-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)