NP-MRD: Showing NP-Card for (10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate (NP0177842)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 15:44:19 UTC

Updated at

2022-09-03 15:44:20 UTC

NP-MRD ID

NP0177842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920032D          

 58 63  0  0  1  0            999 V2000
    0.0548   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -6.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 29  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52  7  1  0  0  0  0
 52 32  1  0  0  0  0
 53 18  1  0  0  0  0
 53 34  1  0  0  0  0
 54 27  1  0  0  0  0
 54 33  1  0  0  0  0
 55 28  1  0  0  0  0
 55 30  1  0  0  0  0
 56 29  1  0  0  0  0
 56 31  1  0  0  0  0
 18 57  1  1  0  0  0
 27 58  1  6  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
    2.0280    4.7098    0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    3.7343    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.8552    0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    2.8938   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3992    3.0628    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    2.1244   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    1.3183   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.3366   -2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    0.3051   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.0393   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.8730   -2.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -1.1321   -3.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527   -1.5558   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -2.4811   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -1.3136   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -2.0249    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -0.3665   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -0.2154    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.3501    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.3200    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.1567    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -0.1314    5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.0131    3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.1548    4.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.0432    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    0.1065    1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.4764    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.6457    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.4678    0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    1.5428    0.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9419    1.3444    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.0779   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.6551    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.1596    2.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.9802    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.7379    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -3.9887    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -4.6983    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -4.5433    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -5.8112    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -3.8252   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -4.4082   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -2.5629   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.3843    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    2.2251   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.2821   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    2.4859   -2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    2.1195   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    1.8920   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    1.7398   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    1.5100   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    1.8203   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    1.6681   -2.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    2.0505   -3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751    2.1431   -4.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    2.1968   -2.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.9282   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    3.1919    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    4.0958   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    0.5517   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -0.6544   -4.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010   -3.0440   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -2.7011    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -0.4734    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.2405    5.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1846    0.2610    4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    0.2307    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.5860    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.2996    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -4.2960    3.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -6.3291    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -5.3166   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -2.0150   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    1.8270    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.4490    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    1.7093   -3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    2.0441   -4.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.3731   -3.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 25  2  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 31 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 44  2  1  0
  2  1  2  0
  2  3  1  0
 30  4  1  0
 43 35  1  0
 56 48  1  0
  3  4  1  0
 17  9  1  0
 19 18  1  0
  4 57  1  6
  5 58  1  0
  5 59  1  0
 10 60  1  0
 12 61  1  0
 14 62  1  0
 16 63  1  0
 26 67  1  0
 24 66  1  0
 22 65  1  0
 20 64  1  0
 30 68  1  1
 36 69  1  0
 38 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 49 74  1  0
 51 75  1  0
 53 76  1  0
 55 77  1  0
 56 78  1  0
M  END


  Mrv1652305221920032D          

 58 63  0  0  1  0            999 V2000
    0.0548   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -6.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 29  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52  7  1  0  0  0  0
 52 32  1  0  0  0  0
 53 18  1  0  0  0  0
 53 34  1  0  0  0  0
 54 27  1  0  0  0  0
 54 33  1  0  0  0  0
 55 28  1  0  0  0  0
 55 30  1  0  0  0  0
 56 29  1  0  0  0  0
 56 31  1  0  0  0  0
 18 57  1  1  0  0  0
 27 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0177842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])C(OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2/t18-,27-/m1/s1

> <INCHI_KEY>
UEHSSTYZXFBDNL-DNOBIOAJSA-N

> <FORMULA>
C34H22O22

> <MOLECULAR_WEIGHT>
782.5253

> <EXACT_MASS>
782.060272388

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
69.1794169625906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.6382379763333335

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7821167516722065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3275465178468835

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0536776241294

> <JCHEM_POLAR_SURFACE_AREA>
374.26000000000005

> <JCHEM_REFRACTIVITY>
179.16910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       3.809  -2.896   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.714  -3.561   0.000  0.00  0.00           H+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   17                                                       
CONECT    7   18   52                                                       
CONECT    8    1    2   30                                                  
CONECT    9    3    4   31                                                  
CONECT   10    5   19   32                                                  
CONECT   11    6   20   33                                                  
CONECT   12    1   21   35                                                  
CONECT   13    2   21   36                                                  
CONECT   14    3   22   37                                                  
CONECT   15    4   22   38                                                  
CONECT   16    5   23   39                                                  
CONECT   17    6   24   40                                                  
CONECT   18    7   27   53   57                                             
CONECT   19   10   20   25                                                  
CONECT   20   11   19   26                                                  
CONECT   21   12   13   41                                                  
CONECT   22   14   15   42                                                  
CONECT   23   16   25   43                                                  
CONECT   24   17   26   44                                                  
CONECT   25   19   23   45                                                  
CONECT   26   20   24   46                                                  
CONECT   27   18   28   54   58                                             
CONECT   28   27   29   55                                                  
CONECT   29   28   34   56                                                  
CONECT   30    8   47   55                                                  
CONECT   31    9   48   56                                                  
CONECT   32   10   49   52                                                  
CONECT   33   11   50   54                                                  
CONECT   34   29   51   53                                                  
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52    7   32                                                       
CONECT   53   18   34                                                       
CONECT   54   27   33                                                       
CONECT   55   28   30                                                       
CONECT   56   29   31                                                       
CONECT   57   18                                                            
CONECT   58   27                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₂O₂₂

Average Mass

782.5253 Da

Monoisotopic Mass

782.06027 Da

IUPAC Name

(10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])C(OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)O2

InChI Identifier

InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2/t18-,27-/m1/s1

InChI Key

UEHSSTYZXFBDNL-DNOBIOAJSA-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
Phyllanthus emblica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavone (CHEBI:17965 )
flavone C-glycoside (CHEBI:17965 )
flavones (C01821 )
Flavones and Flavonols (C01821 )

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	3.14	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.17 m³·mol⁻¹	ChemAxon
Polarizability	69.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002301

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

119058016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate (NP0177842)

MOL for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0177842 ((10r,15r)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoate)