NP-MRD: Showing NP-Card for (+)-14-epi-Ponasterone A 22-glucoside (NP0081741)

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Record Information

Version

2.0

Created at

2022-04-29 02:49:10 UTC

Updated at

2022-04-29 02:49:10 UTC

NP-MRD ID

NP0081741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-14-epi-Ponasterone A 22-glucoside

Description

(20R,22R)-2beta,3beta,14beta,20-Tetrahydroxy-22-(beta-D-glucopyranosyloxy)-5beta-cholesta-7-ene-6-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (+)-14-epi-Ponasterone A 22-glucoside is found in Rhaponticum carthamoides . Based on a literature review very few articles have been published on (20R,22R)-2beta,3beta,14beta,20-Tetrahydroxy-22-(beta-D-glucopyranosyloxy)-5beta-cholesta-7-ene-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204492D          

 44 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292204492D          

 44 48  0  0  1  0            999 V2000
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3981    2.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9044    2.7523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7217    2.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0326    1.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5262    1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    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
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
  8 18  1  6  0  0  0
  2 19  1  6  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 28 35  1  6  0  0  0
 27 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 23 42  1  6  0  0  0
 23 43  1  6  0  0  0
  1 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O11/c1-16(2)6-7-25(44-29-28(40)27(39)26(38)23(15-34)43-29)32(5,41)24-9-11-33(42)18-12-20(35)19-13-21(36)22(37)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1

> <INCHI_KEY>
UPMZPXAMHPZSQX-WIKHOFDESA-N

> <FORMULA>
C33H54O11

> <MOLECULAR_WEIGHT>
626.784

> <EXACT_MASS>
626.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54558658840642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11R,14S,15R)-4,5,11-trihydroxy-14-[(2R,3R)-2-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.31014124399999876

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.991213409663448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179572200595691

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835546754424

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
159.45300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11R,14S,15R)-4,5,11-trihydroxy-14-[(2R,3R)-2-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.473  -7.416   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.237  -5.472   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.923   2.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.343   3.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.288   5.138   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.814   4.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.394   3.500   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.449   2.285   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.920   3.290   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.865   4.506   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.759   6.143   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.708   6.564   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.818   4.132   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.135  -0.779   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.500   1.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.398  -0.418   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.829  -2.308   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2   11   22   44                                             
CONECT    2    1    3   19   20                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12   18                                             
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    1                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    8                                                            
CONECT   19    2                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    1   23                                                  
CONECT   23   22   24   42   43                                             
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   27                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(20R,22R)-2b,3b,14b,20-Tetrahydroxy-22-(b-D-glucopyranosyloxy)-5b-cholesta-7-ene-6-one	Generator
(20R,22R)-2Β,3β,14β,20-tetrahydroxy-22-(β-D-glucopyranosyloxy)-5β-cholesta-7-ene-6-one	Generator

Chemical Formula

C₃₃H₅₄O₁₁

Average Mass

626.7840 Da

Monoisotopic Mass

626.36661 Da

IUPAC Name

(1R,2R,4S,5R,7R,11R,14S,15R)-4,5,11-trihydroxy-14-[(2R,3R)-2-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C33H54O11/c1-16(2)6-7-25(44-29-28(40)27(39)26(38)23(15-34)43-29)32(5,41)24-9-11-33(42)18-12-20(35)19-13-21(36)22(37)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1

InChI Key

UPMZPXAMHPZSQX-WIKHOFDESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Rhaponticum carthamoides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
Steroidal glycoside
Tetrahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
14-hydroxysteroid
6-oxosteroid
3-beta-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
Oxosteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Delta-7-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
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	0.24	ALOGPS
logP	0.31	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.45 m³·mol⁻¹	ChemAxon
Polarizability	68.55 Å³	ChemAxon
Number of Rings	5	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

101851583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-14-epi-Ponasterone A 22-glucoside (NP0081741)

MOL for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

3D MOL for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

3D SDF for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

3D-SDF for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

PDB for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

3D PDB for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

SMILES for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

INCHI for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

Structure for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)

3D Structure for NP0081741 ((+)-14-epi-Ponasterone A 22-glucoside)