NP-MRD: Showing NP-Card for 4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid (NP0201734)

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Record Information

Version

2.0

Created at

2022-09-04 20:50:03 UTC

Updated at

2022-09-04 20:50:03 UTC

NP-MRD ID

NP0201734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid

Description

4-Methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoic 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. 4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid is found in Capparis moonii. Based on a literature review very few articles have been published on 4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222502D          

 70 75  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -1.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610   -3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    3.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674    3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    1.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2904    2.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    3.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    4.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    6.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    5.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    5.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    4.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 36 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 51 59  1  0  0  0  0
 12 60  1  0  0  0  0
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 11 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 10 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    2.7666   -1.2860    5.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.6241    4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -0.6757    3.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.3433    3.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.0050    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.2122    0.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8466   -1.6356    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.9490   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -2.6822    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.6380   -0.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4926    2.0428    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    2.7818    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9774   -2.4120    5.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7862   -0.9354   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9155    0.7113   -1.9351 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 77  1  0
M  END


  Mrv1652309042222502D          

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 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C1C(O)C(=O)OC2=C(O)C(O)=CC(C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H36O28/c1-64-24(50)9-14(36(57)58)25-26-15(8-22(49)30(54)33(26)67-41(63)32(25)56)40(62)69-35-34(68-38(60)12-4-18(45)28(52)19(46)5-12)31(55)23(10-65-37(59)11-2-16(43)27(51)17(44)3-11)66-42(35)70-39(61)13-6-20(47)29(53)21(48)7-13/h2-8,14,23,25,31-32,34-35,42-49,51-56H,9-10H2,1H3,(H,57,58)

> <INCHI_KEY>
LZCVYZHYLPMWKM-UHFFFAOYSA-N

> <FORMULA>
C42H36O28

> <MOLECULAR_WEIGHT>
988.722

> <EXACT_MASS>
988.139310519

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
89.78552947083449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoic acid

> <JCHEM_LOGP>
2.7038063213333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.617008152608002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0999464347465833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.781475359500125

> <JCHEM_POLAR_SURFACE_AREA>
467.3200000000001

> <JCHEM_REFRACTIVITY>
219.23880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.704   1.371   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.708   2.947   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.175   1.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.651   0.525   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.620  -0.619   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.096  -2.084   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.066  -3.228   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.602  -2.404   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.633  -1.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.139  -1.580   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.170  -0.435   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.615  -3.044   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.121  -3.365   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.585  -4.189   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.061  -5.654   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.078  -3.869   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.157   0.205   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.187   1.349   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.694   1.029   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.724   2.174   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.231   1.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.706   0.389   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.261   2.998   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.785   4.463   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.816   5.607   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.340   7.072   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.322   5.287   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.352   6.431   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.798   3.822   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.304   3.502   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.767   2.678   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.712   2.814   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.742   3.959   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.205   3.134   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.729   4.599   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.760   5.743   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.266   5.423   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.284   7.208   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.778   7.528   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.302   8.993   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.795   9.313   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.332  10.137   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.856  11.602   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.838   9.817   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.869  10.961   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.314   8.352   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.829  -3.842   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   69                                                  
CONECT   11   10   12   65                                                  
CONECT   12   11   13   60                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21                                                       
CONECT   30   17   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36                                                       
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   16   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   51                                                       
CONECT   60   12   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   11   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   10   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

View in JSmol

Synonyms

Value	Source
4-Methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoate	Generator

Chemical Formula

C₄₂H₃₆O₂₈

Average Mass

988.7220 Da

Monoisotopic Mass

988.13931 Da

IUPAC Name

4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoic acid

Traditional Name

4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C1C(O)C(=O)OC2=C(O)C(O)=CC(C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C12)C(O)=O

InChI Identifier

InChI=1S/C42H36O28/c1-64-24(50)9-14(36(57)58)25-26-15(8-22(49)30(54)33(26)67-41(63)32(25)56)40(62)69-35-34(68-38(60)12-4-18(45)28(52)19(46)5-12)31(55)23(10-65-37(59)11-2-16(43)27(51)17(44)3-11)66-42(35)70-39(61)13-6-20(47)29(53)21(48)7-13/h2-8,14,23,25,31-32,34-35,42-49,51-56H,9-10H2,1H3,(H,57,58)

InChI Key

LZCVYZHYLPMWKM-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
Capparis moonii	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Saccharolipid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
3,4-dihydrocoumarin
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Fatty acid methyl ester
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Methyl ester
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
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	2.7	ChemAxon
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	467.32 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	219.24 m³·mol⁻¹	ChemAxon
Polarizability	89.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75219791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid (NP0201734)

MOL for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

3D MOL for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

3D SDF for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

3D-SDF for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

PDB for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

3D PDB for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

SMILES for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

INCHI for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

Structure for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)

3D Structure for NP0201734 (4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanoic acid)