NP-MRD: Showing NP-Card for 6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0293462)

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Record Information

Version

2.0

Created at

2022-09-10 01:28:24 UTC

Updated at

2022-09-10 01:28:24 UTC

NP-MRD ID

NP0293462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

6-[3-(3-Hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic 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. 6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Swertia japonica. 6-[3-(3-Hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521202D          

 44 48  0  0  0  0            999 V2000
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    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 43  2  0  0  0  0
 37 43  1  0  0  0  0
 33 44  2  0  0  0  0
 29 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231521202D          

 44 48  0  0  0  0            999 V2000
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    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -4.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -6.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  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  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 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
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 37 43  1  0  0  0  0
 33 44  2  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O)OC(=O)C1=CC=CC(OC(=O)C2=CC=CC(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O14/c1-13-20(42-28(39)15-5-3-7-17(9-15)41-27(38)14-4-2-6-16(32)8-14)10-18-19(26(36)37)12-40-29(22(13)18)44-30-25(35)24(34)23(33)21(11-31)43-30/h2-9,12-13,18,20-25,29-35H,10-11H2,1H3,(H,36,37)

> <INCHI_KEY>
NEICHVDTJPKDLU-UHFFFAOYSA-N

> <FORMULA>
C30H32O14

> <MOLECULAR_WEIGHT>
616.572

> <EXACT_MASS>
616.17920571

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.90571312174282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.6367970859999996

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122550544566913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9950566746791853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601512576

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
146.31109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.864   4.087   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   6.397   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531   7.167   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.865   1.777   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.197  -5.153   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.023  -2.637   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.713  -3.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.173  -3.970   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.403  -5.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.173  -6.638   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.713  -6.638   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.483  -7.971   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.713  -9.305   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.173  -9.305   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.483 -10.639   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.713 -11.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.483 -13.306   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.023 -13.306   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.793 -11.972   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.333 -11.972   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.023 -10.639   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.483  -5.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37                                                       
CONECT   44   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
6-[3-(3-Hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₃₀H₃₂O₁₄

Average Mass

616.5720 Da

Monoisotopic Mass

616.17921 Da

IUPAC Name

6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1C(CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O)OC(=O)C1=CC=CC(OC(=O)C2=CC=CC(O)=C2)=C1

InChI Identifier

InChI=1S/C30H32O14/c1-13-20(42-28(39)15-5-3-7-17(9-15)41-27(38)14-4-2-6-16(32)8-14)10-18-19(26(36)37)12-40-29(22(13)18)44-30-25(35)24(34)23(33)21(11-31)43-30/h2-9,12-13,18,20-25,29-35H,10-11H2,1H3,(H,36,37)

InChI Key

NEICHVDTJPKDLU-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
Swertia 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
Depside backbone
Iridoid o-glycoside
Terpene glycoside
Hexose monosaccharide
Iridoid-skeleton
O-glycosyl compound
M-hydroxybenzoic acid ester
Glycosyl compound
Aromatic monoterpenoid
Monoterpenoid
Benzoate ester
Phenol ester
Bicyclic monoterpenoid
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Alcohol
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.18	ALOGPS
logP	1.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.31 m³·mol⁻¹	ChemAxon
Polarizability	59.91 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

13858104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0293462)

MOL for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0293462 (6-[3-(3-hydroxybenzoyloxy)benzoyloxy]-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)