NP-MRD: Showing NP-Card for (1s,8r,10s,11r,28s,29r)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁸,²⁹.0¹¹,²⁸.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate (NP0315315)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 13:53:13 UTC

Updated at

2022-09-11 13:53:14 UTC

NP-MRD ID

NP0315315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,8r,10s,11r,28s,29r)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁸,²⁹.0¹¹,²⁸.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate

Description

Brediatin A 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. (1s,8r,10s,11r,28s,29r)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁸,²⁹.0¹¹,²⁸.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate is found in Bredia tuberculata. Based on a literature review very few articles have been published on Brediatin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215532D          

 68 76  0  0  1  0            999 V2000
    3.2769    0.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -1.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1501   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -1.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4697   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -4.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -4.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -3.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -1.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1025   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6878    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469    3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    3.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -0.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9648   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8986    0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    1.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    2.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5856   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    0.7804    0.0000 O   0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 50 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 63 66  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

 96104  0  0  0  0  0  0  0  0999 V2000
    4.6142    3.2708    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    2.6019    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.9763   -0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    2.3842   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5489    0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4417    2.1443    1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.7887    1.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6420    2.9285    0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    3.4987    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.9624    2.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    4.6434    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    5.1035    2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    6.1879    2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365    6.6286    3.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    6.8218    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9014    7.9112    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    6.3442    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    7.0377   -1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    5.2718    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    0.6671    0.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4716    0.1276    0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -0.1186    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.6878    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1696   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.6948   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -1.5260   -2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.9507   -3.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -2.8664   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -3.7472   -3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -3.3450   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -4.7616   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -2.5528   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -3.3442    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -3.4164    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -4.2652    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.9954    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -5.8047    3.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -4.9188    2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -5.7005    3.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -4.1294    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -4.1200    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -2.8307    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -3.7680    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -1.5450   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4007    0.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1180    0.1584   -0.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904   -0.6283    0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.1874    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -1.3998    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -1.6382    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -2.8506    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -3.4203    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   -4.6424    0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -2.7296   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -3.2164   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4891   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.9308   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.3831   -1.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1457    1.5386   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    1.5806   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    1.1029   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    1.1783   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    0.5173   -2.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8417    0.9777   -3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.8903   -2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.6608   -2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    1.9501   -2.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -0.3019   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    1.8074   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    3.1995   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    1.4843    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.5064    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    4.6286    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    6.1528    4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    8.2261    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    6.8005   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    4.9287   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.9854   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    0.3699   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    0.0455   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -3.3393   -4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -5.3600   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -4.3745    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -5.8312    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -5.7354    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909   -4.6151    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.5257    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.2349   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -3.4711    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -5.0591    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -4.0916   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    0.3925   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    1.9807    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7497    1.2034   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    2.1678   -3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.9996   -3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 19  2  0
 19 17  1  0
 17 18  1  0
 17 15  2  0
 15 16  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  6
 63 65  1  0
 65 56  1  0
 56 57  1  0
 57 58  1  0
 58 66  1  0
 66 67  1  0
 66 68  1  0
 57 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 50 48  1  0
 48 49  2  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  2  0
 42 34  1  0
 34 33  2  0
 33 40  1  0
 40 41  1  0
 40 38  2  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 36 35  2  0
 33 32  1  0
 32 30  2  0
 30 31  1  0
 30 28  1  0
 28 29  1  0
 28 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 15 13  1  0
 20  7  1  0
 46  5  1  0
 20 45  1  0
 58 59  1  0
 35 34  1  0
 24 32  1  0
 66 63  1  0
 54 56  2  0
 14 74  1  0
 12 73  1  0
 19 77  1  0
 18 76  1  0
 16 75  1  0
  7 72  1  1
  5 71  1  1
  4 69  1  0
  4 70  1  0
 60 93  1  0
 64 94  1  0
 58 92  1  6
 67 95  1  0
 68 96  1  0
 51 89  1  0
 53 90  1  0
 55 91  1  0
 46 88  1  6
 45 87  1  1
 41 86  1  0
 39 85  1  0
 37 84  1  0
 35 83  1  0
 31 82  1  0
 29 81  1  0
 27 80  1  0
 25 79  1  0
 20 78  1  6
M  END


  Mrv1652309112215532D          

 68 76  0  0  1  0            999 V2000
    3.2769    0.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -1.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1501   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -1.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4697   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -4.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -4.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -3.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -1.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1025   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6878    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469    3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    3.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -0.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9648   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8986    0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    1.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    2.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5856   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    0.7804    0.0000 O   0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 50 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 63 66  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)OC5=C(C3C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32(65-36(56)9-3-15(44)25(49)28(52)20(9)21-10(37(57)66-33)4-16(45)26(50)29(21)53)30-18(63-39)7-62-35(55)12-6-19(47)41(61)40(59,60)23(12)22-11(38(58)64-30)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41-/m1/s1

> <INCHI_KEY>
BASPTXMVZRITQV-YEIDWJMESA-N

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
84.48836681935445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{8,29}.0^{11,28}.0^{14,19}.0^{20,25}.0^{32,37}]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.2012349269999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.4538021334541105

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6821182164859145

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554711312986201

> <JCHEM_POLAR_SURFACE_AREA>
450.25000000000006

> <JCHEM_REFRACTIVITY>
210.55630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{8,29}.0^{11,28}.0^{14,19}.0^{20,25}.0^{32,37}]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       6.117   0.083   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.676  -0.705   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.705  -2.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.138  -3.048   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.677  -2.577   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.613  -3.800   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.140  -3.600   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.077  -4.823   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.486  -6.245   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.423  -7.468   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.959  -6.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.369  -7.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.842  -8.067   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.251  -9.489   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.905  -6.844   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.378  -7.044   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.496  -5.422   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.559  -4.199   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.023  -5.222   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.731  -2.178   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.258  -1.979   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.523  -1.123   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.238   1.233   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.376  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.312  -1.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.839  -1.380   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.775  -2.602   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.430   0.043   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.957   0.242   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.493   1.265   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.084   2.687   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.966   1.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.030   2.288   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.503   2.089   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.567   3.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.157   4.733   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.221   5.956   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.684   4.933   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.275   6.355   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.621   3.710   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.148   3.910   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.912   0.666   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.849  -0.556   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.385   0.467   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.795  -0.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.268  -1.155   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.144   0.634   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.267   2.292   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.410   3.001   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.073   3.557   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.372   4.374   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.634   3.495   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.030   4.145   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.491   1.942   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.755   1.061   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.909   1.187   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.596   2.138   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.011   1.567   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.625   0.672   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.211  -0.848   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.512  -1.771   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.415  -3.308   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.052  -0.951   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.693  -2.351   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.540  -0.374   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.536   0.389   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.076   0.421   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.646   1.457   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    7   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   20   46                                                  
CONECT   46   45    5   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   65                                                  
CONECT   57   56   50   58                                                  
CONECT   58   57   59   66                                                  
CONECT   59   58    2   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63   56                                                       
CONECT   66   63   58   67   68                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₂₈O₂₇

Average Mass

952.6480 Da

Monoisotopic Mass

952.08180 Da

IUPAC Name

(1S,8R,10S,11R,28S,29R)-1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{8,29}.0^{11,28}.0^{14,19}.0^{20,25}.0^{32,37}]tetraconta-3,14,16,18,20(25),21,23,32,34,36-decaen-10-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)OC5=C(C3C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12

InChI Identifier

InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32(65-36(56)9-3-15(44)25(49)28(52)20(9)21-10(37(57)66-33)4-16(45)26(50)29(21)53)30-18(63-39)7-62-35(55)12-6-19(47)41(61)40(59,60)23(12)22-11(38(58)64-30)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41-/m1/s1

InChI Key

BASPTXMVZRITQV-YEIDWJMESA-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
Bredia tuberculata	LOTUS Database	35616633

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
Saccharolipid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Benzoate ester
Chromane
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Ketone
Hemiacetal
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Carbonyl hydrate
Acetal
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	2.2	ChemAxon
pKa (Strongest Acidic)	5.68	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	450.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	210.56 m³·mol⁻¹	ChemAxon
Polarizability	84.49 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101676661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]