NP-MRD: Showing NP-Card for (7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate (NP0304842)

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Record Information

Version

2.0

Created at

2022-09-10 20:13:10 UTC

Updated at

2022-09-10 20:13:10 UTC

NP-MRD ID

NP0304842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate

Description

Geraniin 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. (7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate is found in Acalypha australis, Acalypha hispida, Acalypha indica, Acer nikoense, Bischofia javanica, Carpinus laxiflora, Cercidiphyllum japonicum, Cistus incanus, Coriaria japonica, Elaeocarpus sylvestris, Erodium glaucophyllum, Euphorbia helioscopia, Euphorbia hirta, Euphorbia humifusa, Euphorbia jolkinii, Euphorbia maculata, Euphorbia makinoi, Euphorbia supina, Euphorbia thymifolia, Euphorbia tirucalli, Geranium thunbergii, Geum japonicum, Heterocentron subtriplinervium, Macaranga tanarius, Mallotus japonicus, Mallotus repandus, Nymphaea tetragona, Phyllanthus amarus, Phyllanthus emblica, Phyllanthus flexuosus, Phyllanthus myrtifolius, Phyllanthus niruri, Phyllanthus sellowianus, Phyllanthus tenellus, Phyllanthus urinaria, Phyllanthus virgatus, Spondias mombin, Terminalia catappa, Triadica sebifera and Vernicia fordii. (7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate was first documented in 2022 (PMID: 35967775). Based on a literature review a small amount of articles have been published on Geraniin (PMID: 35630681) (PMID: 35764663) (PMID: 35661848) (PMID: 35646147).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222132D          

 68 76  0  0  1  0            999 V2000
    0.6197    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.0094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6245    0.4589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7608    1.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    4.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    4.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    3.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910   -1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.8707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7275   -1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -2.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -4.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0513    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.6829    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 37 45  1  0  0  0  0
 33 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  0  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
    2.4686    1.8747   -3.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.0759   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.7094   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.7700   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789    0.6988   -0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5576    1.1197    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.7622    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    1.4462    2.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -0.2500    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -0.7466    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.7080    2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -2.1759    3.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -2.1900    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429   -3.1595    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -1.7277   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -2.2642   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.7311   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.3645   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    0.8760   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.9140   -3.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.1770   -4.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.0276   -5.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.3943   -3.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.5674   -4.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -1.4718   -2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -2.7558   -1.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    2.2087   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    2.7481   -1.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.9782   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    3.6465   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    3.0725   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776    2.9748    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    2.1734    0.9124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3819    1.9808    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    2.3445    3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.8768    2.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.1427    4.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.6211    5.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.4041    6.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.8795    7.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.7084    7.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.4950    8.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2278    6.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    2.5287    7.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4380    5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.8639    0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9976   -0.2499    0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.7945    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.3788    2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -0.8004    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.5462    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -0.5707    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199   -0.3147    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -0.8468   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -0.8641   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -1.0966   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -1.0679   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.3400   -1.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1137   -0.3380   -3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.6936   -4.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.9166   -4.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.3979   -5.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.4806   -3.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4189   -3.6244   -3.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.3961   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 88  1  6
M  END


  Mrv1652309102222132D          

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  1  2  2  0  0  0  0
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 58 59  1  0  0  0  0
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 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>
NP0304842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)C4(O)OC5=C(C2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13

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

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
83.77267485774152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S,26R,28S,29S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-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>
7.455759213527221

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.659563140658881

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554812305450288

> <JCHEM_POLAR_SURFACE_AREA>
450.2500000000001

> <JCHEM_REFRACTIVITY>
210.55630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S,26R,28S,29S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       1.157   2.032   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.472   2.833   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.429   1.402   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.559   0.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.166   0.857   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.420   2.824   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.555   4.406   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.556   5.578   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.015   5.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.352   6.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.223   7.794   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.559   9.183   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.758   7.674   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.630   8.944   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.422   6.284   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.958   6.165   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.551   5.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.512   3.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.633   2.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.023   1.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.292   2.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.682   1.728   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.171   3.926   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.440   4.798   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.781   4.589   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.586   5.902   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.326   0.600   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.771   0.068   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.545  -0.782   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.226  -1.670   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.634  -1.561   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.290  -2.356   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.098  -1.625   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.358  -2.510   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.222  -4.044   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.175  -4.693   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.482  -4.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.345  -6.464   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.605  -7.349   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.469  -8.883   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.002  -6.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.262  -7.585   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.139  -5.166   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.535  -4.517   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.878  -4.281   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.321  -0.029   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.962   0.884   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.955   2.588   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.182   1.658   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.207   4.359   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.671   3.896   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.733   2.347   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.109   1.657   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.443   1.462   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.498  -0.077   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.975   2.320   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.759   3.935   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.134   4.587   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.562   4.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.964   3.500   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.161   1.920   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.948   0.596   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.550   1.964   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.832   0.450   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.789   1.405   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.164   3.453   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.088   2.556   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.344   3.141   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    4   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37                                                       
CONECT   46   33    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

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)C4(O)OC5=C(C2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13

InChI Identifier

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

JQQBXPCJFAKSPG-AEQCTMFLSA-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
Acalypha australis	LOTUS Database	35616633
Acalypha hispida	LOTUS Database	35616633
Acalypha indica	LOTUS Database	35616633
Acer nikoense	LOTUS Database	35616633
Bischofia javanica	LOTUS Database	35616633
Carpinus laxiflora	LOTUS Database	35616633
Cercidiphyllum japonicum	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Coriaria japonica	LOTUS Database	35616633
Elaeocarpus sylvestris	LOTUS Database	35616633
Erodium glaucophyllum	LOTUS Database	35616633
Euphorbia helioscopia	LOTUS Database	35616633
Euphorbia hirta	LOTUS Database	35616633
Euphorbia humifusa	LOTUS Database	35616633
Euphorbia jolkini	LOTUS Database	35616633
Euphorbia maculata	LOTUS Database	35616633
Euphorbia makinoi	LOTUS Database	35616633
Euphorbia supina	LOTUS Database	35616633
Euphorbia thymifolia	LOTUS Database	35616633
Euphorbia tirucalli	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Heterocentron subtriplinervium	LOTUS Database	35616633
Macaranga tanarius	LOTUS Database	35616633
Mallotus japonicus	LOTUS Database	35616633
Mallotus repandus	LOTUS Database	35616633
Nymphaea tetragona	LOTUS Database	35616633
Phyllanthus amarus	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Phyllanthus flexuosus	LOTUS Database	35616633
Phyllanthus myrtifolius	LOTUS Database	35616633
Phyllanthus niruri	LOTUS Database	35616633
Phyllanthus sellowianus	LOTUS Database	35616633
Phyllanthus tenellus	LOTUS Database	35616633
Phyllanthus urinaria	LOTUS Database	35616633
Phyllanthus virgatus	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Terminalia catappa	LOTUS Database	35616633
Triadica sebifera	LOTUS Database	35616633
Vernicia fordii	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
Pentacarboxylic acid or derivatives
Galloyl ester
Macrolide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carbonyl hydrate
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002926

Chemspider ID

77481589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Geraniin

METLIN ID

Not Available

PubChem Compound

138991573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Phan ADT, Zhang J, Seididamyeh M, Srivarathan S, Netzel ME, Sivakumar D, Sultanbawa Y: Hydrolysable tannins, physicochemical properties, and antioxidant property of wild-harvested Terminalia ferdinandiana (exell) fruit at different maturity stages. Front Nutr. 2022 Jul 29;9:961679. doi: 10.3389/fnut.2022.961679. eCollection 2022. [PubMed:35967775 ]
Virtanen V, Green RJ, Karonen M: Interactions between Hydrolysable Tannins and Lipid Vesicles from Escherichia coli with Isothermal Titration Calorimetry. Molecules. 2022 May 17;27(10):3204. doi: 10.3390/molecules27103204. [PubMed:35630681 ]
Boadu A, Agoni C, Karpoormath R, Soliman M, Nlooto M: Repurposing antiviral phytochemicals from the leaf extracts of Spondias mombin (Linn) towards the identification of potential SARSCOV-2 inhibitors. Sci Rep. 2022 Jun 28;12(1):10896. doi: 10.1038/s41598-022-14558-3. [PubMed:35764663 ]
Kubo K, Watanabe H, Kumeta H, Aizawa T, Seki C, Nakano H, Tokuraku K, Uwai K: Chemical analysis of amyloid beta aggregation inhibitors derived from Geranium thunbergii. Bioorg Med Chem. 2022 Aug 15;68:116840. doi: 10.1016/j.bmc.2022.116840. Epub 2022 May 28. [PubMed:35661848 ]
Zhang H, Li Z, Li C, Chen R, Liu T, Jiang Y: Antiviral Effect of Polyphenolic Substances in Geranium wilfordii Maxim against HSV-2 Infection Using in vitro and in silico Approaches. Evid Based Complement Alternat Med. 2022 May 18;2022:7953728. doi: 10.1155/2022/7953728. eCollection 2022. [PubMed:35646147 ]
LOTUS database [Link]

MOL for NP0304842 ((7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate)

PDB for NP0304842 ((7r,8s,26r,28s,29s)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate)