NP-MRD: Showing NP-Card for (-)-Namonin E (NP0080757)

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Record Information

Version

2.0

Created at

2022-04-29 01:45:01 UTC

Updated at

2022-04-29 01:45:01 UTC

NP-MRD ID

NP0080757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Namonin E

Description

Namonin E belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (-)-Namonin E is found in Dracaena angustifolia . (-)-Namonin E was first documented in 2001 (PMID: 11575942). Based on a literature review very few articles have been published on Namonin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203452D          

 73 81  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292203452D          

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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  6  0  0  0
 60 63  1  1  0  0  0
 59 64  1  6  0  0  0
 58 65  1  1  0  0  0
 65 66  1  0  0  0  0
 53 67  1  1  0  0  0
 48 68  1  0  0  0  0
 43 69  1  1  0  0  0
 32 70  1  1  0  0  0
  3 71  1  1  0  0  0
  2 72  1  6  0  0  0
  1 73  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](OC(C)=O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O22/c1-20(17-64-46-42(62)40(60)38(58)32(16-52)70-46)7-10-30-21(2)35-31(69-30)15-28-26-9-8-24-13-25(54)14-34(51(24,6)27(26)11-12-50(28,35)5)71-49-45(73-48-43(63)39(59)36(56)22(3)67-48)44(33(19-66-49)68-23(4)53)72-47-41(61)37(57)29(55)18-65-47/h8,20,22,25-29,31-49,52,54-63H,7,9-19H2,1-6H3/t20-,22+,25-,26-,27+,28+,29-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1

> <INCHI_KEY>
JNGDBBPABQCYEV-PCTXRTDQSA-N

> <FORMULA>
C51H80O22

> <MOLECULAR_WEIGHT>
1045.179

> <EXACT_MASS>
1044.514124216

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.4619826586385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6S)-6-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.793772429999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208148389675474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761682969699228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182629446256

> <JCHEM_POLAR_SURFACE_AREA>
331.9

> <JCHEM_REFRACTIVITY>
250.25480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6S)-6-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl acetate

> <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      16.384  -9.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.853  -9.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.941  -8.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.560  -7.348   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.090  -7.178   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.002  -8.419   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.647  -6.107   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.266  -4.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.796  -4.527   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.709  -5.768   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.239  -5.598   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.151  -6.839   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.858  -4.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.415  -3.117   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.503  -1.876   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.972  -2.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.354  -3.456   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.823  -3.626   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.205  -5.036   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.674  -5.206   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.055  -6.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.968  -7.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.498  -7.687   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.117  -6.277   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.455  -7.039   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.410  -8.928   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.349  -9.267   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.525  -6.786   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.060  -0.805   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.678   0.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.209   0.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.827   2.185   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.915   3.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.384   3.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.472   4.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.942   4.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.323   2.917   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.235   1.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.766   1.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.148   0.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.617   0.266   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.086   0.097   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.174   1.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.793   2.748   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.642   3.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.313   2.994   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.642   1.490   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.312   0.712   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.162   1.736   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.781   3.147   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.658   1.408   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.621   2.546   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.116   2.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.921   3.356   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.425   3.028   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.462   4.166   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.994   5.633   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.031   6.772   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.536   6.443   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.003   4.976   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.967   3.837   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.434   2.370   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.508   4.647   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.573   7.582   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.564   8.239   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.601   9.378   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.351   0.750   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.160  -0.820   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.412  -0.001   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      17.358   2.355   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.802  -9.795   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.235 -11.409   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      17.296 -11.070   0.000  0.00  0.00           O+0
CONECT    1    2    6   73                                                  
CONECT    2    1    3   72                                                  
CONECT    3    2    4   71                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   70                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   30   34   40                                             
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47   69                                             
CONECT   44   43   37   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   43   48                                                  
CONECT   48   47   49   68                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   67                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65                                                            
CONECT   67   53                                                            
CONECT   68   48                                                            
CONECT   69   43                                                            
CONECT   70   32                                                            
CONECT   71    3                                                            
CONECT   72    2                                                            
CONECT   73    1                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₀O₂₂

Average Mass

1045.1790 Da

Monoisotopic Mass

1044.51412 Da

IUPAC Name

(3S,4S,5R,6S)-6-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](OC(C)=O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H80O22/c1-20(17-64-46-42(62)40(60)38(58)32(16-52)70-46)7-10-30-21(2)35-31(69-30)15-28-26-9-8-24-13-25(54)14-34(51(24,6)27(26)11-12-50(28,35)5)71-49-45(73-48-43(63)39(59)36(56)22(3)67-48)44(33(19-66-49)68-23(4)53)72-47-41(61)37(57)29(55)18-65-47/h8,20,22,25-29,31-49,52,54-63H,7,9-19H2,1-6H3/t20-,22+,25-,26-,27+,28+,29-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1

InChI Key

JNGDBBPABQCYEV-PCTXRTDQSA-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
Dracaena angustifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary 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	0.05	ALOGPS
logP	-1.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	250.25 m³·mol⁻¹	ChemAxon
Polarizability	110.46 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

C00046185

Chemspider ID

9139397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10964186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tran QL, Tezuka Y, Banskota AH, Tran QK, Saiki I, Kadota S: New spirostanol steroids and steroidal saponins from roots and rhizomes of Dracaena angustifolia and their antiproliferative activity. J Nat Prod. 2001 Sep;64(9):1127-32. doi: 10.1021/np0100385. [PubMed:11575942 ]

Showing NP-Card for (-)-Namonin E (NP0080757)

MOL for NP0080757 ((-)-Namonin E)

3D MOL for NP0080757 ((-)-Namonin E)

3D SDF for NP0080757 ((-)-Namonin E)

3D-SDF for NP0080757 ((-)-Namonin E)

PDB for NP0080757 ((-)-Namonin E)

3D PDB for NP0080757 ((-)-Namonin E)

SMILES for NP0080757 ((-)-Namonin E)

INCHI for NP0080757 ((-)-Namonin E)

Structure for NP0080757 ((-)-Namonin E)

3D Structure for NP0080757 ((-)-Namonin E)