NP-MRD: Showing NP-Card for 3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0165658)

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Record Information

Version

2.0

Created at

2022-09-03 00:51:46 UTC

Updated at

2022-09-03 00:51:47 UTC

NP-MRD ID

NP0165658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Description

3-[5-({[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid 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. 3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid is found in Tamarix nilotica. Based on a literature review very few articles have been published on 3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202512D          

 79 86  0  0  0  0            999 V2000
   -7.0172   -3.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -2.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -6.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -4.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1737   -0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -6.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -3.6616    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  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
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 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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 33 59  1  0  0  0  0
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 18 60  1  0  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
    3.9326    4.2802   -5.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    4.1484   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.9230   -5.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    4.2325   -3.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    4.4560   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    4.5416   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    4.7709   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    4.3981   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    4.4840    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.1738   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    4.0271   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    3.8557   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    2.6896   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.5252   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    1.2671   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    1.1759   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    0.1984   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -1.0266   -0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6535   -1.2229    1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0783   -0.4647    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.3909    2.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654    0.4621    2.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.1805    4.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    2.0137    4.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    2.7407    5.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2385    2.6247    6.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    3.3591    7.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0464    1.6847    5.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.0938    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -2.5372    1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -3.1781    1.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3741   -2.6795    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -3.7040    2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -4.8456    2.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -5.9210    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7449   -6.4416    3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -6.9347    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -8.2281    3.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -6.0725    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -6.5127    2.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -4.7967    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -4.0438    1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -4.3061    2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -2.9179    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -2.4195    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -1.0507    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.1660    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.1888    0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.6612    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.1611    2.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -2.0001    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -2.4676    3.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -3.1243   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.1866   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032202512D          

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M  END
> <DATABASE_ID>
NP0165658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(OC2=CC(C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O31/c49-17-2-12(3-18(50)30(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)33(60)36(63)27(14)28-15(46(71)76-39)8-23(55)34(61)37(28)64)75-48(79-44(69)13-4-19(51)31(58)20(52)5-13)41(40)78-47(72)16-9-25(35(62)38(65)29(16)56)74-24-6-11(42(66)67)1-21(53)32(24)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)

> <INCHI_KEY>
NGSANHZFQCTDGD-UHFFFAOYSA-N

> <FORMULA>
C48H34O31

> <MOLECULAR_WEIGHT>
1106.769

> <EXACT_MASS>
1106.108404315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
97.754874676881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.465199194

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.09048067495153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.918551047954745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.276146360649293

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000002

> <JCHEM_REFRACTIVITY>
251.28390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0     -13.099  -7.028   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.669  -6.455   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.450  -4.931   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.459  -7.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.678  -8.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.467  -9.884   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.686 -11.408   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.037  -9.311   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.827 -10.263   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.818  -7.787   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.433   1.552   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.856   3.269   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.075   4.793   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.066   2.317   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.496   2.889   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.847   0.792   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.058  -0.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.417   0.220   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -9.029  -6.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   79                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   79                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   77                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   73                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   60                                                  
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                                                       
CONECT   33   32   34   59                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54                                                            
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   33   60                                                  
CONECT   60   59   18   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   64                                                       
CONECT   73   14   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   12   78                                                  
CONECT   78   77                                                            
CONECT   79   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Value	Source
3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoate	Generator

Chemical Formula

C₄₈H₃₄O₃₁

Average Mass

1106.7690 Da

Monoisotopic Mass

1106.10840 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(O)C(OC2=CC(C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2O)=C1

InChI Identifier

InChI=1S/C48H34O31/c49-17-2-12(3-18(50)30(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)33(60)36(63)27(14)28-15(46(71)76-39)8-23(55)34(61)37(28)64)75-48(79-44(69)13-4-19(51)31(58)20(52)5-13)41(40)78-47(72)16-9-25(35(62)38(65)29(16)56)74-24-6-11(42(66)67)1-21(53)32(24)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)

InChI Key

NGSANHZFQCTDGD-UHFFFAOYSA-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
Tamarix nilotica	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
Hexacarboxylic acid or derivatives
Diphenylether
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
Hydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
5-unsubstituted pyrrogallol
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Carboxylic acid ester
Lactone
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	3.77	ALOGPS
logS	-3	ALOGPS

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

162948964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0165658)

MOL for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D MOL for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D SDF for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D-SDF for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

PDB for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D PDB for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

SMILES for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

INCHI for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

Structure for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D Structure for NP0165658 (3-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)