NP-MRD: Showing NP-Card for Hainaneoside A (NP0083108)

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Record Information

Version

2.0

Created at

2022-04-29 04:08:29 UTC

Updated at

2022-04-29 04:08:29 UTC

NP-MRD ID

NP0083108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hainaneoside A

Description

(1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-8-en-16-yl pyridine-3-carboxylate 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. Hainaneoside A is found in Marsdenia hainanensis. Based on a literature review very few articles have been published on (1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-8-en-16-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206082D          

 87 96  0  0  1  0            999 V2000
    4.5523   -3.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1931   -3.8117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 25 26  2  0  0  0  0
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M  END

     RDKit          3D

182191  0  0  0  0  0  0  0  0999 V2000
    4.0788    1.6840    3.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    1.6550    1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.5679    1.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5922    1.0308    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.0600    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206082D          

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M  END
> <DATABASE_ID>
NP0083108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C=C[C@]2(O)[C@H]3C[C@H](OC(=O)C3=CC=CN=C3)[C@@]3(C)[C@@](O)(CC[C@]23O)[C@@H](C)O)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1

> <INCHI_KEY>
YJJCNFGPLJPACN-AGFODQLPSA-N

> <FORMULA>
C61H95NO25

> <MOLECULAR_WEIGHT>
1242.413

> <EXACT_MASS>
1241.619317563

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
131.46270293547667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-8-en-16-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.217944217333332

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.375850702547645

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.901948971015791

> <JCHEM_PKA_STRONGEST_BASIC>
3.2408861608332025

> <JCHEM_POLAR_SURFACE_AREA>
350.48

> <JCHEM_REFRACTIVITY>
298.56469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-8-en-16-yl pyridine-3-carboxylate

> <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  N   UNK     0       8.498  -7.285   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.974  -5.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.458  -5.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.466  -6.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.989  -8.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.505  -8.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.935  -4.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.419  -3.846   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.163  -1.787   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.357  -0.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.552  -2.387   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.583   0.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.505   2.629   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.185  -3.126   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.708  -1.678   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.217  -2.584   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.178  -4.303   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.687  -5.210   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.726  -3.490   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.242  -3.219   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.234  -4.396   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.711  -5.845   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.195  -6.116   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.202  -4.939   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.672  -7.564   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -15.704  -7.022   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -17.220  -6.751   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.213  -7.928   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -19.729  -7.657   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -20.252  -6.209   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -19.259  -5.032   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -17.743  -5.303   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -19.782  -3.583   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -21.768  -5.938   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -22.760  -7.115   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -24.276  -6.844   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -25.269  -8.021   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -24.746  -9.470   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -23.230  -9.741   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -22.237  -8.564   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -22.707 -11.189   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -23.699 -12.367   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -25.739 -10.647   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -26.785  -7.750   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -24.800  -5.396   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -20.721  -8.835   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -20.198 -10.283   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -17.689  -9.377   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -16.750  -4.125   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -17.274  -2.677   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.748   0.042   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -11.263   0.313   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -3.630  -5.117   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       5.939   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   25   87                                             
CONECT   14   13   15   18   24                                             
CONECT   15   14   10   16   23                                             
CONECT   16   15   17   19   20                                             
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   16                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25   13   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   12   29   86                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   84                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   82                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   45   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   80                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   79                                                  
CONECT   60   59   61   77                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62                                                            
CONECT   65   61   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   76                                                  
CONECT   68   67   69   75                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   69                                                            
CONECT   75   68                                                            
CONECT   76   67                                                            
CONECT   77   60   78                                                       
CONECT   78   77                                                            
CONECT   79   59                                                            
CONECT   80   52   81                                                       
CONECT   81   80                                                            
CONECT   82   44   83                                                       
CONECT   83   82                                                            
CONECT   84   36   85                                                       
CONECT   85   84                                                            
CONECT   86   28                                                            
CONECT   87   13                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Value

Source

(1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-Trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-8-en-16-yl pyridine-3-carboxylic acid

Generator

Chemical Formula

C₆₁H₉₅NO₂₅

Average Mass

1242.4130 Da

Monoisotopic Mass

1241.61932 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C=C[C@]2(O)[C@H]3C[C@H](OC(=O)C3=CC=CN=C3)[C@@]3(C)[C@@](O)(CC[C@]23O)[C@@H](C)O)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)O1

InChI Identifier

InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1

InChI Key

YJJCNFGPLJPACN-AGFODQLPSA-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
Marsdenia hainanensis	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

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
20-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine
Oxane
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	1.22	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	350.48 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	298.56 m³·mol⁻¹	ChemAxon
Polarizability	131.46 Å³	ChemAxon
Number of Rings	10	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

163106730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hainaneoside A (NP0083108)

MOL for NP0083108 (Hainaneoside A)

3D MOL for NP0083108 (Hainaneoside A)

3D SDF for NP0083108 (Hainaneoside A)

3D-SDF for NP0083108 (Hainaneoside A)

PDB for NP0083108 (Hainaneoside A)

3D PDB for NP0083108 (Hainaneoside A)

SMILES for NP0083108 (Hainaneoside A)

INCHI for NP0083108 (Hainaneoside A)

Structure for NP0083108 (Hainaneoside A)

3D Structure for NP0083108 (Hainaneoside A)