NP-MRD: Showing NP-Card for 2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate (NP0257621)

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Record Information

Version

2.0

Created at

2022-09-07 22:47:49 UTC

Updated at

2022-09-07 22:47:49 UTC

NP-MRD ID

NP0257621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate

Description

2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]Tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate is found in Balanophora japonica. 2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]Tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513512D          

 55 61  0  0  0  0            999 V2000
    7.1448   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4818    1.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004261513512D          

 55 61  0  0  0  0            999 V2000
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    6.8066   -1.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7596   -2.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    1.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495    0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3877   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -1.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1701   -0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -3.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -5.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -5.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -3.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -3.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521   -5.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050   -6.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -6.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755   -7.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 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 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 45 53  1  0  0  0  0
 36 54  1  0  0  0  0
 30 54  2  0  0  0  0
 54 55  1  0  0  0  0
 22 55  1  0  0  0  0
 28 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0257621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(O)=C(O)C4=C3C3=C(O4)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O21/c35-12-1-8(2-13(36)21(12)41)30(46)54-29-25(45)34(55-31(47)9-3-14(37)22(42)15(38)4-9)51-18-7-50-32(48)10-5-16(39)23(43)27-19(10)20-11(33(49)53-26(18)29)6-17(40)24(44)28(20)52-27/h1-6,18,25-26,29,34-45H,7H2

> <INCHI_KEY>
BGDRNGRDFOPVLI-UHFFFAOYSA-N

> <FORMULA>
C34H24O21

> <MOLECULAR_WEIGHT>
768.545

> <EXACT_MASS>
768.081007793

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89809482432378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,10,19,20-pentahydroxy-6,16-dioxo-9-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.817762424999999

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.430423701049028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.720970083305139

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137490046097

> <JCHEM_POLAR_SURFACE_AREA>
350.1000000000001

> <JCHEM_REFRACTIVITY>
174.1312

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,10,19,20-pentahydroxy-6,16-dioxo-9-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      13.337  -5.089   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.874  -4.608   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.558  -3.101   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.706  -2.074   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.169  -2.554   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.485  -4.062   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.316  -1.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.001  -0.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.148   1.007   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.833   2.514   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.612   0.527   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.759   1.554   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.927  -0.981   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.390  -1.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.780  -2.008   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.095  -2.621   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.947  -3.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.780  -2.579   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.211  -2.332   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.743  -2.945   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.051  -1.569   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.355  -3.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.261  -2.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.763  -2.984   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.287  -1.858   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.298  -4.463   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.206  -4.795   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.345  -5.612   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.085  -7.149   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.475  -7.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.843  -9.391   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.734 -10.459   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.352  -9.816   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.727 -11.309   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.455  -8.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.161  -7.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.757  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.121  -8.426   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.291  -6.456   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.263  -5.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.726  -5.635   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.042  -7.143   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.505  -7.623   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.653  -6.596   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.821  -9.130   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.284  -9.611   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.600 -11.118   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.063 -11.598   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.452 -12.145   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.768 -13.652   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.989 -11.665   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.841 -12.692   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.673 -10.157   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.611  -6.752   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.887  -5.315   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   55                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   55                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   17   41                                                  
CONECT   41   40    2   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45                                                       
CONECT   54   36   30   55                                                  
CONECT   55   54   22   28                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0,.0,.0,]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoic acid	Generator
2,3,10,19,20-Pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₄O₂₁

Average Mass

768.5450 Da

Monoisotopic Mass

768.08101 Da

IUPAC Name

2,3,10,19,20-pentahydroxy-6,16-dioxo-9-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(O)=C(O)C4=C3C3=C(O4)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H24O21/c35-12-1-8(2-13(36)21(12)41)30(46)54-29-25(45)34(55-31(47)9-3-14(37)22(42)15(38)4-9)51-18-7-50-32(48)10-5-16(39)23(43)27-19(10)20-11(33(49)53-26(18)29)6-17(40)24(44)28(20)52-27/h1-6,18,25-26,29,34-45H,7H2

InChI Key

BGDRNGRDFOPVLI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Balanophora japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
M-methoxybenzoic acid or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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	2.88	ALOGPS
logP	2.82	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	350.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.13 m³·mol⁻¹	ChemAxon
Polarizability	69.9 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

72754970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate (NP0257621)

MOL for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

PDB for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

Structure for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0257621 (2,3,10,19,20-pentahydroxy-6,16-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-7,12,15,24-tetraoxapentacyclo[19.2.1.0⁵,²³.0⁸,¹³.0¹⁷,²²]tetracosa-1(23),2,4,17,19,21-hexaen-9-yl 3,4,5-trihydroxybenzoate)