NP-MRD: Showing NP-Card for Aesculitannin G (NP0056435)

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Record Information

Version

2.0

Created at

2022-04-28 02:13:11 UTC

Updated at

2022-04-28 02:13:11 UTC

NP-MRD ID

NP0056435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aesculitannin G

Description

(1R,5R,6R,7R,13S,21R)-7-[(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-16-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol 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''. Aesculitannin G is found in Aesculus hippocastanum . Based on a literature review very few articles have been published on (1R,5R,6R,7R,13S,21R)-7-[(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-16-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204132D          

 84 97  0  0  1  0            999 V2000
    9.3921    5.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

130143  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204132D          

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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  6  0  0  0
 40 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 47 51  1  0  0  0  0
 36 52  1  0  0  0  0
 30 53  1  6  0  0  0
 29 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 57 60  1  0  0  0  0
 56 61  1  0  0  0  0
 25 62  1  0  0  0  0
 23 63  1  0  0  0  0
 20 64  1  1  0  0  0
 19 65  1  1  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 65 70  1  0  0  0  0
 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 15 73  1  0  0  0  0
  9 74  1  1  0  0  0
  8 75  1  6  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 75 80  1  0  0  0  0
 79 81  1  0  0  0  0
 78 82  1  0  0  0  0
  4 83  1  0  0  0  0
  2 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C60H46O24/c61-23-13-34(71)42-39(14-23)81-59(21-3-7-27(64)32(69)11-21)57(77)49(42)47-41(82-59)18-37(74)43-48(51(76)53(80-55(43)47)20-2-6-26(63)31(68)10-20)44-35(72)16-36(73)45-50-46-40(83-60(58(50)78,84-56(44)45)22-4-8-28(65)33(70)12-22)17-29(66)24-15-38(75)52(79-54(24)46)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-53,57-58,61-78H,15H2/t38-,48-,49-,50-,51-,52-,53-,57-,58-,59+,60-/m1/s1

> <INCHI_KEY>
DAZIDFFBBZBZJN-IOHQHECRSA-N

> <FORMULA>
C60H46O24

> <MOLECULAR_WEIGHT>
1151.004

> <EXACT_MASS>
1150.237902361

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
109.79282297504392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7R,13S,21R)-7-[(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
6.706595176333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.961836984298115

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.561532161947857

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055294372

> <JCHEM_POLAR_SURFACE_AREA>
419.5200000000001

> <JCHEM_REFRACTIVITY>
286.9012000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7R,13S,21R)-7-[(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.532   9.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.544  10.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.216  11.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.877  10.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.865   9.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.727   8.194   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.579   7.162   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.799   5.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.988   7.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.374   9.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.594   7.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.981   6.227   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.309   5.447   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.884   5.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.399   5.557   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.012   7.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.109   8.128   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.722   9.618   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.238  10.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.141   8.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.528   7.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.430   6.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.817   4.886   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.720   3.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.236   4.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.849   5.706   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.946   6.787   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.958   8.327   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.877   9.424   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.556   7.375   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.309   5.718   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.228   6.816   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.240   8.356   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.337   9.436   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.912   9.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.427   8.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.439   6.836   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.889   6.056   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.877   4.516   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.463   3.756   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.791   4.537   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.779   6.077   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.390   4.291   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.475   2.216   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.853   1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.841  -0.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.499  -0.864   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.826  -0.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.814   1.457   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.199  -0.927   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.460  -2.469   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.795   9.239   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.567   6.056   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.478  10.842   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.550  12.071   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.150  13.489   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.525  13.834   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.606  12.450   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.006  11.032   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.869  15.607   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.893  14.597   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.702   2.693   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.059   3.492   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.869   8.622   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.851  11.519   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.948  12.599   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.561  14.090   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.077  14.500   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.979  13.420   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.366  11.929   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       7.690  15.991   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.658  15.170   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.236   4.451   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.483   8.747   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      16.727   4.605   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.127   3.187   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.055   1.958   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.583   2.147   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.183   3.565   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.255   4.794   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      20.712   3.754   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      19.511   0.918   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.202  12.497   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      18.945  11.884   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   84                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   83                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   75                                             
CONECT    9    8   10   74                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   73                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   62                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34   54                                             
CONECT   30   29   31   53                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37   52                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   32   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   36                                                            
CONECT   53   30                                                            
CONECT   54   29   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   25                                                            
CONECT   63   23                                                            
CONECT   64   20                                                            
CONECT   65   19   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   15                                                            
CONECT   74    9                                                            
CONECT   75    8   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   82                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79                                                            
CONECT   82   78                                                            
CONECT   83    4                                                            
CONECT   84    2                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₄₆O₂₄

Average Mass

1151.0040 Da

Monoisotopic Mass

1150.23790 Da

IUPAC Name

(1R,5R,6R,7R,13S,21R)-7-[(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C60H46O24/c61-23-13-34(71)42-39(14-23)81-59(21-3-7-27(64)32(69)11-21)57(77)49(42)47-41(82-59)18-37(74)43-48(51(76)53(80-55(43)47)20-2-6-26(63)31(68)10-20)44-35(72)16-36(73)45-50-46-40(83-60(58(50)78,84-56(44)45)22-4-8-28(65)33(70)12-22)17-29(66)24-15-38(75)52(79-54(24)46)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-53,57-58,61-78H,15H2/t38-,48-,49-,50-,51-,52-,53-,57-,58-,59+,60-/m1/s1

InChI Key

DAZIDFFBBZBZJN-IOHQHECRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

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

B-type proanthocyanidin
A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Pyranoflavonoid
3'-hydroxyflavonoid
Flavan-3-ol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Benzopyran
Chromane
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Ketal
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	4.23	ALOGPS
logP	6.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	419.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	286.9 m³·mol⁻¹	ChemAxon
Polarizability	109.79 Å³	ChemAxon
Number of Rings	14	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

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

16165526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aesculitannin G (NP0056435)

MOL for NP0056435 (Aesculitannin G)

3D MOL for NP0056435 (Aesculitannin G)

3D SDF for NP0056435 (Aesculitannin G)

3D-SDF for NP0056435 (Aesculitannin G)

PDB for NP0056435 (Aesculitannin G)

3D PDB for NP0056435 (Aesculitannin G)

SMILES for NP0056435 (Aesculitannin G)

INCHI for NP0056435 (Aesculitannin G)

Structure for NP0056435 (Aesculitannin G)

3D Structure for NP0056435 (Aesculitannin G)