NP-MRD: Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0205769)

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Record Information

Version

2.0

Created at

2022-09-05 01:45:43 UTC

Updated at

2022-09-05 01:45:43 UTC

NP-MRD ID

NP0205769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

84680-75-1 Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate is found in Astragalus schahrudensis and Astragalus sieversianus. Based on a literature review very few articles have been published on 84680-75-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203452D          

 59 66  0  0  0  0            999 V2000
   -0.9499    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
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 17 38  1  0  0  0  0
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 57 59  2  0  0  0  0
M  END

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
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   -6.7313    0.6490   -2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6070    0.7203    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.2739    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0205769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2)C2(C)CCC(O2)C(C)(C)O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3

> <INCHI_KEY>
GBPDDYORNLOZID-UHFFFAOYSA-N

> <FORMULA>
C43H68O16

> <MOLECULAR_WEIGHT>
841.001

> <EXACT_MASS>
840.45073611

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.04555837248677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_LOGP>
-0.17226588600000137

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.959259741206033

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172586190250469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875943245064599

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
204.01340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.773   5.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.296   4.347   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.812   4.076   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.304   3.169   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.873  -1.176   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.933   3.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.318   5.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.438   5.745   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.614  -5.614   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.621  -4.437   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.105  -4.708   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.404  -3.802   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.418  -6.156   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.934  -6.427   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.574  -7.334   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.051  -8.782   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.090  -7.062   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.834   0.544   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.682   0.815   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.205   2.263   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.721   2.534   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.212   3.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   27   23                                                       
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   15   54                                                  
CONECT   54   53   12                                                       
CONECT   55   10    5   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₈O₁₆

Average Mass

841.0010 Da

Monoisotopic Mass

840.45074 Da

IUPAC Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

Traditional Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2)C2(C)CCC(O2)C(C)(C)O)C1OC(C)=O

InChI Identifier

InChI=1S/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3

InChI Key

GBPDDYORNLOZID-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
Astragalus schahrudensis	LOTUS Database	35616633
Astragalus sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
16-hydroxysteroid
Hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.17	ChemAxon
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	204.01 m³·mol⁻¹	ChemAxon
Polarizability	90.05 Å³	ChemAxon
Number of Rings	8	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

C00050007

Chemspider ID

95638125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75627930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0205769)

MOL for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0205769 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)