NP-MRD: Showing NP-Card for {3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0246677)

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Record Information

Version

1.0

Created at

2022-09-07 08:13:39 UTC

Updated at

2022-09-07 08:13:39 UTC

NP-MRD ID

NP0246677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

{3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. {3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Geum japonicum. {3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518182D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171518182D          

 46 50  0  0  0  0            999 V2000
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    5.1926    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    1.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911   -1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -3.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.2111    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  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
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 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  1  0  0  0  0
  2 46  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2

> <INCHI_KEY>
NIGWBANYTBFQGE-UHFFFAOYSA-N

> <FORMULA>
C29H24O17

> <MOLECULAR_WEIGHT>
644.494

> <EXACT_MASS>
644.101349313

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.101927167584506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9374081699999992

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.11796535638463

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.49399698422893

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053705841495792

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
150.06049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       5.348  -2.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.164  -0.685   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.156   0.479   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.660   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.600   3.148   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.021   3.030   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.154   4.302   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.822   5.690   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.618   4.187   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.050   2.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.586   2.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.254   1.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.790   1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.657   2.456   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.193   2.341   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.989   3.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.856   5.116   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.453   3.958   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.172   2.225   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.570   3.765   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.181   1.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.693   1.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.113  -0.097   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.665  -2.021   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.213   0.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.717   1.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.230   2.225   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.875   3.717   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.238   1.061   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.825   1.490   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.734  -0.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.112  -1.173   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.221  -0.685   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.717  -2.140   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.726  -3.304   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.290  -3.542   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.221  -4.760   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.170  -6.028   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.709  -5.051   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.258  -6.588   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.701  -3.887   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.205  -2.431   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.197  -1.267   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.287  -0.199   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.685  -1.558   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.677  -0.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
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    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33   35   42                                                  
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   42                                                       
CONECT   42   41   34   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₉H₂₄O₁₇

Average Mass

644.4940 Da

Monoisotopic Mass

644.10135 Da

IUPAC Name

{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

{3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2

InChI Key

NIGWBANYTBFQGE-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
Geum japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Cinnamic acid or derivatives
Coumaric acid or derivatives
Gallic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Hemiacetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.22	ALOGPS
logP	1.94	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.06 m³·mol⁻¹	ChemAxon
Polarizability	60.1 Å³	ChemAxon
Number of Rings	5	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

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 {3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0246677)

MOL for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0246677 ({3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-13-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)