NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol (NP0195831)

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Record Information

Version

2.0

Created at

2022-09-04 13:46:11 UTC

Updated at

2022-09-04 13:46:11 UTC

NP-MRD ID

NP0195831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol

Description

2-{[4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol is found in Astragalus sieversianus. Based on a literature review very few articles have been published on 2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215462D          

 64 72  0  0  0  0            999 V2000
   -0.1377    3.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 C   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
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6517   -4.4142    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 23  1  0  0  0  0
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  6 57  1  0  0  0  0
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  4 59  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

140148  0  0  0  0  0  0  0  0999 V2000
   -8.0257    0.8879   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7234   -0.5646   -0.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0195831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC34CC33CCC5(C)C(CC(O)C5C5(C)CCC(O5)C(C)(C)O)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O18/c1-19-28(50)31(53)33(55)38(59-19)63-35-29(51)23(49)17-58-40(35)62-26-9-11-46-18-45(46)13-12-43(6)20(14-22(48)36(43)44(7)10-8-27(64-44)42(4,5)57)21(45)15-24(37(46)41(26,2)3)60-39-34(56)32(54)30(52)25(16-47)61-39/h19-40,47-57H,8-18H2,1-7H3

> <INCHI_KEY>
GTFSNPKRIIBFJG-UHFFFAOYSA-N

> <FORMULA>
C46H76O18

> <MOLECULAR_WEIGHT>
917.096

> <EXACT_MASS>
916.503165607

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.7296458352763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
-1.3355158293333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34330723351215

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866577789479837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774587950027

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
220.97460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol

> <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      -0.257   6.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.736   4.889   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.212   3.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.205   2.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.682   0.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.834   0.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.438   5.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.318   5.250   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.933   3.624   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.147  -7.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.140  -8.333   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.873  -1.176   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.304   3.169   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.721   2.534   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.714   1.357   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.244   3.982   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.760   4.254   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.252   5.160   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.775   6.608   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   49                                             
CONECT   13   12   14                                                       
CONECT   14   13   12   15   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25   26   33                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   28   24                                                       
CONECT   34   19   14   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   36   12   50                                                  
CONECT   50   49    9   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    7   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    6   58                                                  
CONECT   58   57                                                            
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₆O₁₈

Average Mass

917.0960 Da

Monoisotopic Mass

916.50317 Da

IUPAC Name

2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC34CC33CCC5(C)C(CC(O)C5C5(C)CCC(O5)C(C)(C)O)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H76O18/c1-19-28(50)31(53)33(55)38(59-19)63-35-29(51)23(49)17-58-40(35)62-26-9-11-46-18-45(46)13-12-43(6)20(14-22(48)36(43)44(7)10-8-27(64-44)42(4,5)57)21(45)15-24(37(46)41(26,2)3)60-39-34(56)32(54)30(52)25(16-47)61-39/h19-40,47-57H,8-18H2,1-7H3

InChI Key

GTFSNPKRIIBFJG-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 sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
16-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
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	-1.3	ChemAxon
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	287.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	220.97 m³·mol⁻¹	ChemAxon
Polarizability	98.73 Å³	ChemAxon
Number of Rings	9	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

162896651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol (NP0195831)

MOL for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0195831 (2-{[4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-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]oxy}-6-methyloxane-3,4,5-triol)