NP-MRD: Showing NP-Card for (3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate (NP0142673)

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Record Information

Version

2.0

Created at

2022-09-01 21:15:51 UTC

Updated at

2022-09-01 21:15:51 UTC

NP-MRD ID

NP0142673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate

Description

Iso-Oenothein C 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) 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. (3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate is found in Syzygium cumini. (3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate was first documented in 2012 (PMID: 22867049). Based on a literature review very few articles have been published on Iso-Oenothein C (PMID: 23597039).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223152D          

 56 62  0  0  1  0            999 V2000
    6.7914    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    4.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539    3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9664    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7289    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    4.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    4.1763    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 26  1  0  0  0  0
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 27 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
 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  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 33 39  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
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  4 46  1  0  0  0  0
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  2 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END

     RDKit          3D

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 40 68  1  1
 41 69  1  0
  5 58  1  1
 10 59  1  0
 12 60  1  0
 14 61  1  0
 16 62  1  0
 21 63  1  0
 22 64  1  0
 29 65  1  0
 31 66  1  0
 32 67  1  0
  4 57  1  6
 49 76  1  0
 51 77  1  0
 53 78  1  0
 55 79  1  0
 56 80  1  0
 46 74  1  1
 47 75  1  0
M  END


  Mrv1652309012223152D          

 56 62  0  0  1  0            999 V2000
    6.7914    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    4.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539    3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9664    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    4.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3164    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    4.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    4.1763    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 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  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 33 39  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  1  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1OC(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=C(O)C=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C2OC5=O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-6-16-22(44)28(55-30(46)7-1-11(36)19(41)12(37)2-7)29(34(50)51-16)56-33(49)10-5-13(38)20(42)23(45)24(10)52-25-15(40)4-9-18-17-8(32(48)54-27(18)25)3-14(39)21(43)26(17)53-31(9)47/h1-5,16,22,28-29,34-45,50H,6H2/t16-,22-,28+,29-,34?/m1/s1

> <INCHI_KEY>
VPHSKHMZOVJSHM-DCDOHTAFSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.544

> <EXACT_MASS>
784.075922413

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86104366364614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-7-yl}oxy)benzoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.7331976559999989

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.389492158551734

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.690700803494919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795898696184449

> <JCHEM_POLAR_SURFACE_AREA>
366.4200000000001

> <JCHEM_REFRACTIVITY>
176.26229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-7-yl}oxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  O   UNK     0      12.677  10.463   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.447   9.129   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.677   7.796   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.137   7.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.367   6.462   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.137   5.128   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.367   3.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.827   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.137   2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.677   2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.447   1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.987   1.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.677  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.447  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.073  -2.445   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.827   6.462   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.057   5.128   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.057   7.796   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.827   9.129   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.057  10.463   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.827  11.797   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.367   9.129   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.137  10.463   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.987   9.129   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.757  10.463   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.297  10.463   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.067  11.797   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.067   9.129   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.607   9.129   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.297   7.796   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.067   6.462   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.757   7.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   19   38                                                  
CONECT   38   37   23   39                                                  
CONECT   39   38   27   33                                                  
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43    4   47                                                  
CONECT   47   46                                                            
CONECT   48    2   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   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5440 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=C(O)C=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C2OC5=O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

InChI Identifier

InChI=1S/C34H24O22/c35-6-16-22(44)28(55-30(46)7-1-11(36)19(41)12(37)2-7)29(34(50)51-16)56-33(49)10-5-13(38)20(42)23(45)24(10)52-25-15(40)4-9-18-17-8(32(48)54-27(18)25)3-14(39)21(43)26(17)53-31(9)47/h1-5,16,22,28-29,34-45,50H,6H2/t16-,22-,28+,29-,34?/m1/s1

InChI Key

VPHSKHMZOVJSHM-DCDOHTAFSA-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
Syzygium cumini	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) 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
Ellagic_acid
7,8-dihydroxycoumarin
Galloyl ester
Hexose monosaccharide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
Coumarin
Diaryl ether
1-benzopyran
2-benzopyran
Benzoate ester
Benzopyran
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Benzoyl
Phenol ether
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
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	2.59	ALOGPS
logS	-2.8	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

28525704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66554347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Omar R, Li L, Yuan T, Seeram NP: alpha-Glucosidase inhibitory hydrolyzable tannins from Eugenia jambolana seeds. J Nat Prod. 2012 Aug 24;75(8):1505-9. doi: 10.1021/np300417q. Epub 2012 Aug 6. [PubMed:22867049 ]
Wu SB, Wu J, Yin Z, Zhang J, Long C, Kennelly EJ, Zheng S: Bioactive and marker compounds from two edible dark-colored Myrciaria fruits and the synthesis of jaboticabin. J Agric Food Chem. 2013 May 1;61(17):4035-43. doi: 10.1021/jf400487g. Epub 2013 Apr 18. [PubMed:23597039 ]
LOTUS database [Link]

Showing NP-Card for (3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate (NP0142673)

MOL for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

3D MOL for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

3D SDF for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

3D-SDF for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

PDB for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

3D PDB for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

SMILES for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

INCHI for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

Structure for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)

3D Structure for NP0142673 ((3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)benzoate)