NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid (NP0193355)

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Record Information

Version

2.0

Created at

2022-09-04 10:46:06 UTC

Updated at

2022-09-04 10:46:06 UTC

NP-MRD ID

NP0193355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid

Description

3,4,5-Trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid 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-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid is found in Alnus japonica. 3,4,5-Trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308231916552D          

 46 50  0  0  0  0            999 V2000
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  5  1  2  0  0  0  0
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 46 23  1  0  0  0  0
 46 26  1  0  0  0  0
M  END

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308231916552D          

 46 50  0  0  0  0            999 V2000
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    7.3139    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    2.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -0.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26  5  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 24  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 27  1  0  0  0  0
 43  4  1  0  0  0  0
 43 25  1  0  0  0  0
 44 10  1  0  0  0  0
 44 22  1  0  0  0  0
 45 11  1  0  0  0  0
 45 27  1  0  0  0  0
 46 23  1  0  0  0  0
 46 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O19/c28-8-1-5-12(17(33)14(8)30)13-6(25(40)43-4-11-23(46-26(5)41)20(36)21(37)27(42)45-11)3-10(16(32)18(13)34)44-22-7(24(38)39)2-9(29)15(31)19(22)35/h1-3,11,20-21,23,27-37,42H,4H2,(H,38,39)

> <INCHI_KEY>
DPTKASWGGDHAAZ-UHFFFAOYSA-N

> <FORMULA>
C27H22O19

> <MOLECULAR_WEIGHT>
650.454

> <EXACT_MASS>
650.075528488

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.791862060306485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.06138754299999977

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.820584644292606

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447295739413321

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0541277281796555

> <JCHEM_POLAR_SURFACE_AREA>
330.89000000000004

> <JCHEM_REFRACTIVITY>
143.98980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.004   3.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.223   1.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   3.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.364   2.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.583   1.172   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.012   0.600   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.653   0.979   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.231  -1.877   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.355   5.173   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.934   3.269   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.625  -5.054   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.392  -5.072   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.372   0.220   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.863   1.931   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.872  -0.545   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.691  -7.491   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.895  -0.659   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
CONECT    1    5    8                                                       
CONECT    2    7    9                                                       
CONECT    3    6   10                                                       
CONECT    4   11   43                                                       
CONECT    5    1   12   26                                                  
CONECT    6    3   13   25                                                  
CONECT    7    2   22   24                                                  
CONECT    8    1   14   28                                                  
CONECT    9    2   15   29                                                  
CONECT   10    3   16   44                                                  
CONECT   11    4   23   45                                                  
CONECT   12    5   13   17                                                  
CONECT   13    6   12   18                                                  
CONECT   14    8   17   30                                                  
CONECT   15    9   19   31                                                  
CONECT   16   10   18   32                                                  
CONECT   17   12   14   33                                                  
CONECT   18   13   16   34                                                  
CONECT   19   15   22   35                                                  
CONECT   20   21   23   36                                                  
CONECT   21   20   27   37                                                  
CONECT   22    7   19   44                                                  
CONECT   23   11   20   46                                                  
CONECT   24    7   38   39                                                  
CONECT   25    6   40   43                                                  
CONECT   26    5   41   46                                                  
CONECT   27   21   42   45                                                  
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   24                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43    4   25                                                       
CONECT   44   10   22                                                       
CONECT   45   11   27                                                       
CONECT   46   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoate	Generator

Chemical Formula

C₂₇H₂₂O₁₉

Average Mass

650.4540 Da

Monoisotopic Mass

650.07553 Da

IUPAC Name

3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid

Traditional Name

3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-21-yl}oxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O

InChI Identifier

InChI=1S/C27H22O19/c28-8-1-5-12(17(33)14(8)30)13-6(25(40)43-4-11-23(46-26(5)41)20(36)21(37)27(42)45-11)3-10(16(32)18(13)34)44-22-7(24(38)39)2-9(29)15(31)19(22)35/h1-3,11,20-21,23,27-37,42H,4H2,(H,38,39)

InChI Key

DPTKASWGGDHAAZ-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
Alnus japonica	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
Gallic acid
Gallic acid or derivatives
Dihydroxybenzoic acid
Diaryl ether
Hydroxybenzoic acid
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Phenol ether
Phenoxy compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
1,2-diol
Secondary alcohol
Hemiacetal
Lactone
Carboxylic acid ester
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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	1.49	ALOGPS
logP	0.061	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	330.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.99 m³·mol⁻¹	ChemAxon
Polarizability	57.79 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

HMDB0136069

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB092872

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

14825585

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-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid (NP0193355)

MOL for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

3D MOL for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

3D SDF for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

3D-SDF for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

PDB for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

3D PDB for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

SMILES for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

INCHI for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

Structure for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)

3D Structure for NP0193355 (3,4,5-trihydroxy-2-({3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl}oxy)benzoic acid)