NP-MRD: Showing NP-Card for (3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate (NP0184005)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 23:01:37 UTC

Updated at

2022-09-03 23:01:37 UTC

NP-MRD ID

NP0184005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

Description

(3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on (3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201012D          

 65 72  0  0  1  0            999 V2000
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8711    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6961    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 32 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
 14 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  3 63  1  0  0  0  0
 63 64  2  0  0  0  0
  7 64  1  0  0  0  0
 64 65  1  0  0  0  0
 11 65  1  0  0  0  0
 59 65  2  0  0  0  0
M  END

     RDKit          3D

 93100  0  0  0  0  0  0  0  0999 V2000
   10.1243   -1.8903   -2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -1.7405   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -0.6235   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.5012   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781    0.4330   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030    1.6306    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.6430    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    2.7084    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431    3.7408    1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    2.7052    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.6720    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.6735    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.7941    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.5616    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.5523    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.4643   -0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7979   -1.3892    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.4975    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -2.1378    0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1587   -3.2217    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -4.0354    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -3.8182    2.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -5.1322    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -5.8556    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -6.8663    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832   -7.5901    2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -7.1386   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -8.1460   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -6.4158   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -6.7025   -2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -5.4126   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.8996   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6826   -0.1104    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    0.0016   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.6476   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    0.7985    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    0.7798    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.5366    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034    1.5039    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378    2.3114    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1579    3.0855    2.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663    2.3399    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415    3.1149    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    1.5785    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -0.0473   -0.5343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7718    1.3033   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    2.3605   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.0898   -2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    3.7401   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    4.1191    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    5.4416    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    5.8536    2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    6.4016    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    7.7287    0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    6.0114   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    6.9592   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    4.6847   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -0.5275   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.5219   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -1.6297   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -2.6426   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -1.6719   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -0.6247   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137    0.5286   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    0.5755    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144   -1.7169   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -1.0791   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -2.8622   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680    1.2138   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    2.5035    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    3.5944    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.0531   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -3.3910    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -2.5571   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.9091    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -5.6612    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -7.6525    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -8.6747    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -7.4331   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -4.8245   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3165   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.1858   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8683    0.9775   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801    3.0793    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    3.6848    3.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    1.6043    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.0381   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    3.3664    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    6.7970    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    8.4060   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    6.6706   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    4.3873   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.4410   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 14 58  2  0
 58 59  1  0
 59 65  2  0
 65 64  1  0
 64 63  2  0
 63 62  1  0
 62 60  1  0
 60 61  2  0
 63  3  1  0
 64  7  1  0
 65 11  1  0
 45 16  1  0
 57 49  1  0
 60 59  1  0
 31 23  1  0
 44 36  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  5 69  1  0
  6 70  1  0
 13 71  1  0
 16 72  1  6
 18 73  1  0
 18 74  1  0
 19 75  1  1
 24 76  1  0
 26 77  1  0
 28 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  6
 37 82  1  0
 39 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  6
 50 88  1  0
 52 89  1  0
 54 90  1  0
 56 91  1  0
 57 92  1  0
 58 93  1  0
M  END


  Mrv1652309042201012D          

 65 72  0  0  1  0            999 V2000
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8711    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6961    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 32 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
 14 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  3 63  1  0  0  0  0
 63 64  2  0  0  0  0
  7 64  1  0  0  0  0
 64 65  1  0  0  0  0
 11 65  1  0  0  0  0
 59 65  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0184005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(=O)OC3=C(O)C(O[C@H]4OC[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC4=C3C2=C1OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O24/c1-58-31-22(48)8-14-26-25-15(40(57)64-34(26)31)9-23(30(52)33(25)63-39(14)56)61-41-35(65-38(55)13-6-20(46)29(51)21(47)7-13)32(62-37(54)12-4-18(44)28(50)19(45)5-12)24(10-59-41)60-36(53)11-2-16(42)27(49)17(43)3-11/h2-9,24,32,35,41-52H,10H2,1H3/t24-,32+,35+,41+/m0/s1

> <INCHI_KEY>
BAHXVCBAOSWGEE-UXGAODDKSA-N

> <FORMULA>
C41H28O24

> <MOLECULAR_WEIGHT>
904.651

> <EXACT_MASS>
904.097051782

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
82.92639291442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.927894973666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.654385111163079

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.15675851832771

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6233685232201536

> <JCHEM_POLAR_SURFACE_AREA>
381.72

> <JCHEM_REFRACTIVITY>
208.5659

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.413   1.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.183   2.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.723   2.461   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.493   3.795   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.723   5.128   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.183   5.128   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.493   6.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.033   6.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.803   7.796   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.343   7.796   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.033   9.129   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.803  10.463   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.493   9.129   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.723  10.463   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.723   7.796   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.493   1.127   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.033   1.127   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.803   2.461   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.033   3.795   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.343   2.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.113   1.127   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.653   1.127   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.423  -0.206   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.423   2.461   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.963   2.461   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.653   3.795   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.423   5.128   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.113   3.795   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.493  -1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.183  -2.874   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.493  -4.207   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.723  -5.541   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.493  -6.875   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.723  -8.208   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.033  -6.875   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.803  -8.208   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.803  -5.541   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.343  -5.541   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.033  -4.207   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   64                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   65                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   58                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23                                                       
CONECT   32   19   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36                                                       
CONECT   45   32   16   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49                                                       
CONECT   58   14   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62    3   64                                                  
CONECT   64   63    7   65                                                  
CONECT   65   64   11   59                                                  
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
(3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0,.0,]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₂₈O₂₄

Average Mass

904.6510 Da

Monoisotopic Mass

904.09705 Da

IUPAC Name

(3S,4R,5R,6R)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)OC3=C(O)C(O[C@H]4OC[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC4=C3C2=C1OC4=O

InChI Identifier

InChI=1S/C41H28O24/c1-58-31-22(48)8-14-26-25-15(40(57)64-34(26)31)9-23(30(52)33(25)63-39(14)56)61-41-35(65-38(55)13-6-20(46)29(51)21(47)7-13)32(62-37(54)12-4-18(44)28(50)19(45)5-12)24(10-59-41)60-36(53)11-2-16(42)27(49)17(43)3-11/h2-9,24,32,35,41-52H,10H2,1H3/t24-,32+,35+,41+/m0/s1

InChI Key

BAHXVCBAOSWGEE-UXGAODDKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Isocoumarin
Glycosyl compound
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Benzoate ester
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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
logP	4.93	ChemAxon
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	381.72 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	208.57 m³·mol⁻¹	ChemAxon
Polarizability	82.93 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162817375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate (NP0184005)

MOL for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0184005 ((3s,4r,5r,6r)-6-({7,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate)