NP-MRD: Showing NP-Card for 3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate (NP0221104)

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Record Information

Version

2.0

Created at

2022-09-05 22:35:31 UTC

Updated at

2022-09-05 22:35:31 UTC

NP-MRD ID

NP0221104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate

Description

3,5,21,22,23-Pentahydroxy-4,8,18-trioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,5,19,21-pentaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate is found in Cytinus hypocistis. 3,5,21,22,23-Pentahydroxy-4,8,18-trioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,5,19,21-pentaen-11-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161514292D          

 67 73  0  0  0  0            999 V2000
    3.6661    2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6820   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
 42 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END


  Mrv1533004161514292D          

 67 73  0  0  0  0            999 V2000
    3.6661    2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -2.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7839    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8163   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -4.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4662   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973   -1.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2230    0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    3.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    4.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
 42 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2C(=C(O)C1=O)C1=C(O)C(O)=C(O)C=C1C(=O)OCC1OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2

> <INCHI_KEY>
BKSCRMAUFBLCFV-UHFFFAOYSA-N

> <FORMULA>
C41H30O26

> <MOLECULAR_WEIGHT>
938.665

> <EXACT_MASS>
938.102531086

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
82.9954502235187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.082270597666668

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.651790413803731

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0241865633090095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185681408180032

> <JCHEM_POLAR_SURFACE_AREA>
441.0200000000001

> <JCHEM_REFRACTIVITY>
214.41769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       6.843   4.748   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.917   3.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.286   2.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.359   0.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.899   0.966   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.333   2.443   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.194   0.133   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.834  -1.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.615  -2.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.606  -3.956   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.129  -4.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.651  -3.956   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.819  -5.252   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.643  -2.792   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.432  -3.744   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.003  -3.172   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.792  -4.124   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.783  -1.647   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.354  -1.075   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.994  -0.695   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.775   0.829   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.424  -1.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.063   0.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.695   0.839   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.259   1.397   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.621   2.377   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.252   3.083   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.825  -3.744   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.255  -3.172   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.466  -4.124   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.247  -5.648   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.457  -6.600   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.817  -6.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.598  -7.745   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.168  -8.317   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.949  -9.841   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.957  -7.365   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.528  -7.937   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.177  -5.841   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.966  -4.889   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.606  -5.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.474  -1.647   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.904  -1.075   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.115  -2.027   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.895  -3.551   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.544  -1.455   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.763   0.070   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.193   0.642   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.412   2.166   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.404  -0.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.833   0.262   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.184  -1.834   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.395  -2.786   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.755  -2.407   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.264  -0.695   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.483   0.829   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.913   1.401   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.123   0.449   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.132   2.926   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.921   3.878   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.140   5.402   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.930   6.354   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.570   5.974   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.789   7.499   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      16.781   5.022   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      18.210   5.595   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.561   3.498   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   55                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22    4   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2   27                                                  
CONECT   27   26                                                            
CONECT   28    9   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
CONECT   55   42    8   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Value	Source
3,5,21,22,23-Pentahydroxy-4,8,18-trioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,5,19,21-pentaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator
3,5,21,22,23-Pentahydroxy-4,8,18-trioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₃₀O₂₆

Average Mass

938.6650 Da

Monoisotopic Mass

938.10253 Da

IUPAC Name

3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC2C(=C(O)C1=O)C1=C(O)C(O)=C(O)C=C1C(=O)OCC1OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC2=O

InChI Identifier

InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2

InChI Key

BKSCRMAUFBLCFV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cytinus hypocistis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Ketone
Cyclic ketone
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Enol
Organic oxygen compound
Carbonyl group
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
logP	3.17	ALOGPS
logP	3.08	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	441.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	214.42 m³·mol⁻¹	ChemAxon
Polarizability	83 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate (NP0221104)

MOL for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

PDB for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

Structure for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0221104 (3,5,21,22,23-pentahydroxy-4,8,18-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,5,19,21-pentaen-13-yl 3,4,5-trihydroxybenzoate)