NP-MRD: Showing NP-Card for [(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (NP0222920)

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Record Information

Version

2.0

Created at

2022-09-06 00:52:47 UTC

Updated at

2022-09-06 00:52:47 UTC

NP-MRD ID

NP0222920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

Description

2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]Henicosa-1(19),16(20),17-trien-11-yl]acetic 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. [(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid is found in Phyllanthus emblica. Based on a literature review very few articles have been published on 2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]Henicosa-1(19),16(20),17-trien-11-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202522D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062202522D          

 46 50  0  0  1  0            999 V2000
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   10.9589   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689   -1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8796   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103   -3.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -0.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3044   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8149    1.2010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0575    1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7570    0.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 39 38  1  1  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 27 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0222920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@@H]([C@@H](O)C(=O)O4)[C@H](CC(O)=O)C(=O)O[C@H]1[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8-,12-,14-,18+,19-,20+,22+,27+/m0/s1

> <INCHI_KEY>
HPQIRFXIDGVWBA-BDIRDABYSA-N

> <FORMULA>
C27H24O19

> <MOLECULAR_WEIGHT>
652.47

> <EXACT_MASS>
652.091178553

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23471430367829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

> <JCHEM_LOGP>
-0.1468243773333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865244612441627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.224509846565618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708943032388949

> <JCHEM_POLAR_SURFACE_AREA>
313.57

> <JCHEM_REFRACTIVITY>
139.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      10.576   4.402   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.075   4.058   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.027   5.186   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.622   2.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.671   1.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.123   2.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.938   4.458   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.625   3.273   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.673   2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.209   2.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.879   3.645   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.414   3.759   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.075   0.985   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.405  -0.402   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.414  -1.565   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.926  -1.272   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.429   0.183   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.935  -2.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.447  -2.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.457  -3.306   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.969  -3.014   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.954  -4.762   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.963  -5.925   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.442  -5.054   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.939  -6.510   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.433  -3.891   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.896  -0.882   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.768  -1.931   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.423  -1.182   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.673   0.338   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.765  -1.486   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.312  -2.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.811  -3.302   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.358  -4.774   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.763  -2.174   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.262  -2.518   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.216  -0.702   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.717  -0.358   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.170   1.114   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.121   2.242   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.574   3.714   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.620   1.898   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.572   3.026   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.167   0.426   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.248   0.515   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.746   0.857   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   14   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   31   39                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
CONECT   45   27    9   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-Tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1,.0,]henicosa-1(19),16(20),17-trien-11-yl]acetate	Generator

Chemical Formula

C₂₇H₂₄O₁₉

Average Mass

652.4700 Da

Monoisotopic Mass

652.09118 Da

IUPAC Name

Traditional Name

[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@@H]([C@@H](O)C(=O)O4)[C@H](CC(O)=O)C(=O)O[C@H]1[C@@H]2O

InChI Identifier

InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8-,12-,14-,18+,19-,20+,22+,27+/m0/s1

InChI Key

HPQIRFXIDGVWBA-BDIRDABYSA-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
Phyllanthus emblica	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
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
3,4-dihydrocoumarin
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Carbonyl group
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	-0.15	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	57.23 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	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

163192999

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (NP0222920)

MOL for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D MOL for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D SDF for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D-SDF for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

PDB for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D PDB for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

SMILES for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

INCHI for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

Structure for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)

3D Structure for NP0222920 ([(4r,5r,7s,8s,11s,12s,13r,21s)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid)