NP-MRD: Showing NP-Card for methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0224615)

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Record Information

Version

2.0

Created at

2022-09-06 03:05:35 UTC

Updated at

2022-09-06 03:05:36 UTC

NP-MRD ID

NP0224615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

Description

(2S)-3-[(E)-2-Hydroxyethylidene]-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4alpha-acetic acid (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester 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. methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate is found in Ligustrum vulgare. Based on a literature review very few articles have been published on (2S)-3-[(E)-2-Hydroxyethylidene]-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4alpha-acetic acid (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205052D          

 41 43  0  0  1  0            999 V2000
   -0.3316   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7441   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2191   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2191   -0.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  1  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
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  5 25  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062205052D          

 41 43  0  0  1  0            999 V2000
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    1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.0309    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  2  0  0  0  0
  3  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  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  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  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](COC(=O)C[C@H]1\C(=C/CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O15/c1-36-19(12-3-4-16(29)17(30)7-12)11-38-20(31)8-14-13(5-6-27)25(39-10-15(14)24(35)37-2)41-26-23(34)22(33)21(32)18(9-28)40-26/h3-5,7,10,14,18-19,21-23,25-30,32-34H,6,8-9,11H2,1-2H3/b13-5+/t14-,18+,19+,21+,22-,23+,25-,26-/m0/s1

> <INCHI_KEY>
CDAWVBQLXZXNJO-YLNXTCEOSA-N

> <FORMULA>
C26H34O15

> <MOLECULAR_WEIGHT>
586.543

> <EXACT_MASS>
586.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.395589640609316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E,4S)-4-{2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-(2-hydroxyethylidene)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
-1.4453650443333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.07618792105361

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208921461587844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.535886605073885

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
135.95159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-4-{2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <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  C   UNK     0      -0.619  -8.057   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.921  -8.057   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.691  -6.724   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.921  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.619  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.389  -4.056   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.619  -2.723   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.389  -1.389   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.929  -1.389   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.699  -2.723   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.239  -2.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.009  -4.056   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.549  -4.056   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.009  -1.389   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.549  -1.389   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.239  -0.055   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.009   1.278   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.699  -0.055   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.929   1.278   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.921  -2.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.691  -1.389   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.231  -1.389   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.055   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.691  -4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.231  -4.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.162  -6.922   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.541  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.311  -6.724   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.851  -6.724   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.621  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.161  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.621  -8.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.161  -8.057   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.931  -9.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.161 -10.725   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.931 -12.058   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.621 -10.725   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.851 -12.058   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.851  -9.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21    5   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
(2S)-3-[(e)-2-Hydroxyethylidene]-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4a-acetate (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester	Generator
(2S)-3-[(e)-2-Hydroxyethylidene]-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4a-acetic acid (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester	Generator
(2S)-3-[(e)-2-Hydroxyethylidene]-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4alpha-acetate (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester	Generator
(2S)-3-[(e)-2-Hydroxyethylidene]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4α-acetate (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester	Generator
(2S)-3-[(e)-2-Hydroxyethylidene]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4α-acetic acid (2S)-2-methoxy-2-(3,4-dihydroxyphenyl)ethyl ester	Generator

Chemical Formula

C₂₆H₃₄O₁₅

Average Mass

586.5430 Da

Monoisotopic Mass

586.18977 Da

IUPAC Name

methyl (2S,3E,4S)-4-{2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-(2-hydroxyethylidene)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E,6S)-4-{2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H](COC(=O)C[C@H]1\C(=C/CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C26H34O15/c1-36-19(12-3-4-16(29)17(30)7-12)11-38-20(31)8-14-13(5-6-27)25(39-10-15(14)24(35)37-2)41-26-23(34)22(33)21(32)18(9-28)40-26/h3-5,7,10,14,18-19,21-23,25-30,32-34H,6,8-9,11H2,1-2H3/b13-5+/t14-,18+,19+,21+,22-,23+,25-,26-/m0/s1

InChI Key

CDAWVBQLXZXNJO-YLNXTCEOSA-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
Ligustrum vulgare	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

Terpene glycoside
O-glycosyl compound
Glycosyl compound
Secoiridoid-skeleton
Monoterpenoid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzylether
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Oxane
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Acetal
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	135.95 m³·mol⁻¹	ChemAxon
Polarizability	57.4 Å³	ChemAxon
Number of Rings	3	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

102163950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0224615)

MOL for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D MOL for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D SDF for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D-SDF for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

PDB for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D PDB for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

SMILES for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

INCHI for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

Structure for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D Structure for NP0224615 (methyl (4s,5e,6s)-4-{2-[(2s)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-(2-hydroxyethylidene)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)