NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate (NP0185491)

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Record Information

Version

2.0

Created at

2022-09-04 00:55:06 UTC

Updated at

2022-09-04 00:55:06 UTC

NP-MRD ID

NP0185491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

Description

Mudanpioside A 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. [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate is found in Paeonia suffruticosa. Based on a literature review very few articles have been published on Mudanpioside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202552D          

 44 50  0  0  1  0            999 V2000
   -7.9492    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887    2.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7243    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042202552D          

 44 50  0  0  1  0            999 V2000
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    0.8583    2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    4.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    1.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3310   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6874   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1001    1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.8643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4146    2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    1.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9356    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347    1.2622    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)C2=CC=CC=C2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
VVGAQVZLAQTOFF-DYMNNOMASA-N

> <FORMULA>
C31H34O13

> <MOLECULAR_WEIGHT>
614.6

> <EXACT_MASS>
614.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72159678044754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

> <JCHEM_LOGP>
1.9510786076666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305093409052063

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54416066610604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490929336009525

> <JCHEM_POLAR_SURFACE_AREA>
179.67000000000002

> <JCHEM_REFRACTIVITY>
145.58890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.838   4.218   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.419   4.815   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.192   3.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.773   4.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.546   3.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.738   2.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.511   1.092   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.704  -0.436   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.092   1.689   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.865   0.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.446   1.355   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.219   0.424   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.799   1.021   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.572   0.090   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.847   0.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.368   1.986   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.983   1.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.476   2.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770   3.782   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.602   5.077   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.141   5.004   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.846   3.636   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.973   6.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.267   7.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.099   8.964   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.637   8.891   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.343   7.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.511   6.227   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.044   1.981   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.590   0.337   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.548  -0.788   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.618  -2.016   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.137  -1.059   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.651   0.503   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.016  -0.209   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.593   1.762   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.606   2.549   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.187   3.146   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.833   3.480   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.641   5.008   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.253   2.883   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.480   3.814   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.158   1.425   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.385   2.356   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   15   19   29                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   18   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   15   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   11   42                                                  
CONECT   42   41                                                            
CONECT   43    6   44                                                       
CONECT   44   43    3                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₃

Average Mass

614.6000 Da

Monoisotopic Mass

614.19994 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)C2=CC=CC=C2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1

InChI Key

VVGAQVZLAQTOFF-DYMNNOMASA-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
Paeonia suffruticosa	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
P-methoxybenzoic acid or derivatives
Glycosyl compound
Monoterpenoid
Nopinane monoterpenoid
Aromatic monoterpenoid
Pinane monoterpenoid
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Furofuran
Anisole
Phenol ether
Benzoyl
Methoxybenzene
Oxepane
Alkyl aryl ether
Meta-dioxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen 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	1.95	ChemAxon
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.59 m³·mol⁻¹	ChemAxon
Polarizability	59.72 Å³	ChemAxon
Number of Rings	7	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

C00058609

Chemspider ID

10260960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21631101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate (NP0185491)

MOL for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D MOL for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D SDF for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D-SDF for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

PDB for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D PDB for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

SMILES for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

INCHI for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

Structure for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D Structure for NP0185491 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)