NP-MRD: Showing NP-Card for 7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0231102)

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Record Information

Version

2.0

Created at

2022-09-06 11:47:39 UTC

Updated at

2022-09-06 11:47:39 UTC

NP-MRD ID

NP0231102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

7-[({3-[7-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Scyphiphora hydrophyllacea. 7-[({3-[7-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,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


  Mrv1533004191523402D          

 53 58  0  0  0  0            999 V2000
   -9.5105   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -2.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2730   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -4.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2730   -4.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -5.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105   -5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105   -3.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256   -3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4041   -9.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7256   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7875   -5.3676    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 19 18  1  4  0  0  0
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 24 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
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  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  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 28 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 18 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191523402D          

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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 32 41  1  0  0  0  0
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 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 28 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  2  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1OC2=C(O)C=C(C=CC(=O)OCC3=CCC4C3C(OC3OC(CO)C(O)C(O)C3O)OC=C4C(O)=O)C=C2C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O17/c1-47-23-9-17(10-24(48-2)28(23)41)32-20(11-37)19-7-15(8-22(39)33(19)52-32)3-6-26(40)49-13-16-4-5-18-21(34(45)46)14-50-35(27(16)18)53-36-31(44)30(43)29(42)25(12-38)51-36/h3-4,6-10,14,18,20,25,27,29-32,35-39,41-44H,5,11-13H2,1-2H3,(H,45,46)

> <INCHI_KEY>
TVWSTEITDYJUBB-UHFFFAOYSA-N

> <FORMULA>
C36H40O17

> <MOLECULAR_WEIGHT>
744.699

> <EXACT_MASS>
744.226549828

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.54023460314966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.15376721333333196

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.172901621863025

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163355638407361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.715063321685803

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
180.55050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -17.753  -4.322   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -16.213  -4.322   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -15.443  -5.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.903  -5.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.133  -6.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.903  -8.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.443  -8.323   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -16.213  -9.656   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -17.753  -9.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.213  -6.989   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -17.753  -6.989   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.593  -6.989   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.688  -5.743   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.223  -6.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.889  -5.449   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.889  -3.909   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.556  -6.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.556  -7.759   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.222  -8.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.222 -10.069   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.888 -10.839   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.555 -10.069   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.888 -12.379   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.555 -13.149   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.555 -14.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.801 -15.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.325 -17.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.785 -17.059   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.309 -15.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.197 -15.274   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.673 -13.809   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.180 -13.489   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.656 -12.024   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.162 -11.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.638 -10.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.144  -9.919   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.192 -12.849   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.699 -12.529   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.717 -14.313   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.747 -15.458   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.210 -14.634   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.734 -16.098   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.228 -16.418   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.752 -17.883   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.754 -18.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.230 -19.668   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.737 -19.988   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.200 -20.812   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.889  -8.529   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.223  -7.759   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.688  -8.235   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.164  -9.699   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.670 -10.020   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   25   30                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   28   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   18   50                                                       
CONECT   50   49   14   51                                                  
CONECT   51   50   12   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₃₆H₄₀O₁₇

Average Mass

744.6990 Da

Monoisotopic Mass

744.22655 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1OC2=C(O)C=C(C=CC(=O)OCC3=CCC4C3C(OC3OC(CO)C(O)C(O)C3O)OC=C4C(O)=O)C=C2C1CO

InChI Identifier

InChI=1S/C36H40O17/c1-47-23-9-17(10-24(48-2)28(23)41)32-20(11-37)19-7-15(8-22(39)33(19)52-32)3-6-26(40)49-13-16-4-5-18-21(34(45)46)14-50-35(27(16)18)53-36-31(44)30(43)29(42)25(12-38)51-36/h3-4,6-10,14,18,20,25,27,29-32,35-39,41-44H,5,11-13H2,1-2H3,(H,45,46)

InChI Key

TVWSTEITDYJUBB-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
Scyphiphora hydrophyllacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Iridoid o-glycoside
Terpene glycoside
Neolignan skeleton
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Iridoid-skeleton
Aromatic monoterpenoid
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Monoterpenoid
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Styrene
Anisole
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
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	1.63	ALOGPS
logP	0.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	180.55 m³·mol⁻¹	ChemAxon
Polarizability	75.54 Å³	ChemAxon
Number of Rings	6	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

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 7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0231102)

MOL for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0231102 (7-[({3-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)