NP-MRD: Showing NP-Card for 4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid (NP0243796)

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Record Information

Version

2.0

Created at

2022-09-07 04:25:38 UTC

Updated at

2022-09-07 04:25:38 UTC

NP-MRD ID

NP0243796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid

Description

Nilotinin M1 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. 4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid is found in Tamarix nilotica. 4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid was first documented in 2009 (PMID: 19695651). Based on a literature review very few articles have been published on Nilotinin M1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206252D          

 68 74  0  0  1  0            999 V2000
   -6.3127    1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    2.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.0886    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
   -3.0702   -1.4152    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  1  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
    0.6419   -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  2  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.1729   -2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  2  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
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    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
   -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
   -4.3672   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    0.1147    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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  1  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  6  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  1  0  0  0  0
 56 58  2  0  0  0  0
 50 58  1  0  0  0  0
 11 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 10 64  1  0  0  0  0
 64 65  1  0  0  0  0
  8 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
  4 68  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -5.1676   -6.4871    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -5.3822    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -5.3552    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -4.1103    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -2.9114    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -1.6817    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -0.4950    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -1.6718   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5188   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    0.5306   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    1.7046   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    1.8295   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    2.9492    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.9102    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.1452    0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638    0.2748    1.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8089    0.3556    2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -1.0449    1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.2906    0.9456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8245   -2.2227    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -2.4423    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -2.7628   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -3.0213   -1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -2.8929   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -3.7904   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -4.0531   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   -4.9539   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645   -3.3541   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -3.6227   -1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2900   -1.8143    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.2114    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -1.2349    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.0861    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.7864    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    0.5605    3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.4726    4.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2524   -0.8378    4.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2183   -2.6314    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4060    1.4163   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5410   -0.0254    0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3804    0.9087   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3328    2.1120   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9289    2.7754   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802    2.7354   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771    3.8936   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447    1.5989   -2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6033    1.5018   -3.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9910   -0.6793   -2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6842   -2.8840    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -0.4612    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    2.1961    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.7012    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072206252D          

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M  END
> <DATABASE_ID>
NP0243796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=C(OC2=C(O)C=C(C=C2O)C(O)=O)C(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O27/c42-14-3-10(4-15(43)24(14)49)37(58)67-34-33-21(8-63-38(59)11-5-16(44)25(50)28(53)22(11)23-12(39(60)66-33)6-17(45)26(51)29(23)54)64-41(62)35(34)68-40(61)13-7-18(46)27(52)30(55)31(13)65-32-19(47)1-9(36(56)57)2-20(32)48/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41?/m1/s1

> <INCHI_KEY>
SNCCMEKRPIEBLD-IWOLEWSRSA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
84.81816782403021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[6-({[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid

> <JCHEM_LOGP>
3.2305953103333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
6.620482097162609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.856185396989433

> <JCHEM_PKA_STRONGEST_BASIC>
-5.912516464734517

> <JCHEM_POLAR_SURFACE_AREA>
464.41000000000014

> <JCHEM_REFRACTIVITY>
215.51919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-({[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0     -11.784   2.118   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.354   2.690   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.135   4.215   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.144   1.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.714   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.503   1.359   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.722  -0.165   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.152  -0.738   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.225  -1.842   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -9.363   0.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   68                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   66                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   64                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
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   19   46                                                  
CONECT   46   45   15   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   50                                                       
CONECT   59   11   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   10   65                                                  
CONECT   65   64                                                            
CONECT   66    8   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    4                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=C(OC2=C(O)C=C(C=C2O)C(O)=O)C(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O27/c42-14-3-10(4-15(43)24(14)49)37(58)67-34-33-21(8-63-38(59)11-5-16(44)25(50)28(53)22(11)23-12(39(60)66-33)6-17(45)26(51)29(23)54)64-41(62)35(34)68-40(61)13-7-18(46)27(52)30(55)31(13)65-32-19(47)1-9(36(56)57)2-20(32)48/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41?/m1/s1

InChI Key

SNCCMEKRPIEBLD-IWOLEWSRSA-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
Pentacarboxylic acid or derivatives
Diphenylether
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzoic acid
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048495

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

102481760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orabi MA, Taniguchi S, Hatano T: Monomeric and dimeric hydrolysable tannins of Tamarix nilotica. Phytochemistry. 2009 Jul;70(10):1286-93. doi: 10.1016/j.phytochem.2009.07.019. Epub 2009 Aug 18. [PubMed:19695651 ]
LOTUS database [Link]

Showing NP-Card for 4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid (NP0243796)

MOL for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

3D MOL for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

3D SDF for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

3D-SDF for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

PDB for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

3D PDB for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

SMILES for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

INCHI for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

Structure for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)

3D Structure for NP0243796 (4-[6-({[(10r,11s,12r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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]-3,5-dihydroxybenzoic acid)