NP-MRD: Showing NP-Card for (7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol (NP0143052)

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Record Information

Version

2.0

Created at

2022-09-01 21:43:36 UTC

Updated at

2022-09-01 21:43:36 UTC

NP-MRD ID

NP0143052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol

Description

Aesculitannin C belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol is found in Aesculus hippocastanum and Urceola micrantha. (7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol was first documented in 2002 (PMID: 11975489). Based on a literature review very few articles have been published on aesculitannin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223432D          

 63 73  0  0  1  0            999 V2000
    8.1383    5.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    4.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    5.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    6.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    7.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    7.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9096    8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    9.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    9.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   10.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    9.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143    9.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8051    7.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    7.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    7.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    7.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5923    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    6.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5164    6.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8422    5.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9947    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3881    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    4.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    6.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    5.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1719    6.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4446    9.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    7.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    5.8172    0.0000 C   0  0  2  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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  0  0  0  0
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 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 47 48  1  0  0  0  0
 24 48  1  0  0  0  0
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 31 49  1  0  0  0  0
 49 50  1  1  0  0  0
 46 51  1  0  0  0  0
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 53 60  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 45 63  1  0  0  0  0
M  END

     RDKit          3D

 97107  0  0  0  0  0  0  0  0999 V2000
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   -5.5091    2.0460   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6757   -1.1523   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.1675   -0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012223432D          

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    3.1719    6.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 61 63  1  0  0  0  0
 45 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C=C3O[C@@]4(OC5=C6C7[C@@H](O)[C@@](OC8=CC(O)=CC(O)=C78)(OC6=CC(O)=C5C([C@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H34O18/c46-18-10-27(54)33-30(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)36-32(61-44)14-28(55)34-38-35-31(62-45(43(38)58,63-41(34)36)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)39(59-40(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-39,42-43,46-58H,12H2/t29-,37?,38?,39-,42-,43-,44+,45-/m1/s1

> <INCHI_KEY>
PGKGIQLKUPNZFG-NVFRMPFRSA-N

> <FORMULA>
C45H34O18

> <MOLECULAR_WEIGHT>
862.749

> <EXACT_MASS>
862.174514255

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
83.0812206903218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,19R,26R,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.385957178

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.9875193164399

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.570613162233991

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217546910019434

> <JCHEM_POLAR_SURFACE_AREA>
309.14

> <JCHEM_REFRACTIVITY>
214.3929

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,19R,26R,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol

> <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      15.191   9.869   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.687  10.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.649   9.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.145   9.391   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.107   8.253   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.679  10.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.716  11.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.221  11.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.646  13.535   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.508  14.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.031  16.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.039  17.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.562  18.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.078  18.918   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.601  20.366   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.071  17.740   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.587  18.011   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.547  16.292   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.970  14.502   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.932  13.364   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.564  14.072   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.267  13.242   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.900  13.950   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.338  11.703   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.706  10.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.003  11.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.140  10.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.297  12.509   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.161  11.235   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.172   9.528   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.464   8.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.457   6.983   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.973   7.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.965   6.076   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.442   4.628   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.435   3.450   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.926   4.357   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.403   2.909   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.933   5.534   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.996   7.694   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.629   8.402   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.591   7.264   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.087   7.594   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.049   6.456   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.620   9.061   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.658  10.199   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.162   9.869   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.870  11.237   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.552  10.023   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.921  11.518   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.192  11.667   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.313  11.997   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.779  13.464   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.283  13.794   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.750  15.262   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.712  16.399   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.179  17.867   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.208  16.070   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.830  17.207   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.259  14.602   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.350  10.859   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.855  11.189   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.884   9.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   19   28                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   48                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26    6   28                                                  
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   40   49                                             
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   31   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   63                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   41   48                                                  
CONECT   48   47   24   49                                                  
CONECT   49   48   31   50                                                  
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   53                                                       
CONECT   61   52   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   45                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₄O₁₈

Average Mass

862.7490 Da

Monoisotopic Mass

862.17451 Da

IUPAC Name

(7S,19R,26R,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C=C3O[C@@]4(OC5=C6C7[C@@H](O)[C@@](OC8=CC(O)=CC(O)=C78)(OC6=CC(O)=C5C([C@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H34O18/c46-18-10-27(54)33-30(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)36-32(61-44)14-28(55)34-38-35-31(62-45(43(38)58,63-41(34)36)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)39(59-40(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-39,42-43,46-58H,12H2/t29-,37?,38?,39-,42-,43-,44+,45-/m1/s1

InChI Key

PGKGIQLKUPNZFG-NVFRMPFRSA-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
Aesculus hippocastanum	LOTUS Database	35616633
Urceola micrantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Pyranoflavonoid
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	3.64	ALOGPS
logP	5.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	309.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.39 m³·mol⁻¹	ChemAxon
Polarizability	83.08 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00009300

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

132573870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin LC, Kuo YC, Chou CJ: Immunomodulatory proanthocyanidins from Ecdysanthera utilis. J Nat Prod. 2002 Apr;65(4):505-8. doi: 10.1021/np010414l. [PubMed:11975489 ]
LOTUS database [Link]

Showing NP-Card for (7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol (NP0143052)

MOL for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

3D MOL for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

3D SDF for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

3D-SDF for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

PDB for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

3D PDB for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

SMILES for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

INCHI for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

Structure for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)

3D Structure for NP0143052 ((7s,19r,26r,27r,31r,32r)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4,9,11,13,16,21,23,29-nonaene-3,11,13,23,26,31,32-heptol)