NP-MRD: Showing NP-Card for Synallactoside B2 (NP0080911)

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Record Information

Version

2.0

Created at

2022-04-29 01:53:10 UTC

Updated at

2022-04-29 01:53:10 UTC

NP-MRD ID

NP0080911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Synallactoside B2

Description

(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Synallactoside B2 is found in Synallactes nozawai. Based on a literature review very few articles have been published on (2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203532D          

 86 95  0  0  1  0            999 V2000
   15.6593    0.2937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.1697    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3508    2.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

180189  0  0  0  0  0  0  0  0999 V2000
   14.0874   -4.8842   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203532D          

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   -0.6899    1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0104    2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8005    1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1559   -0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0080911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(C[C@H](CC(C)=C)OC(C)=O)OC8=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H94O26/c1-25(2)19-28(79-27(4)62)20-59(9)36-14-17-58(8)30-11-12-35-56(5,6)37(15-16-57(35,7)29(30)13-18-60(36,58)55(73)86-59)82-54-49(39(66)34(24-77-54)81-53-42(69)40(67)38(65)33(21-61)80-53)85-52-43(70)41(68)46(26(3)78-52)83-51-45(72)48(32(64)23-76-51)84-50-44(71)47(74-10)31(63)22-75-50/h11,26,28-29,31-54,61,63-72H,1,12-24H2,2-10H3/t26-,28+,29-,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50+,51+,52+,53+,54+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
JYSTZZWMTXJPJT-DIBWJUDZSA-N

> <FORMULA>
C60H94O26

> <MOLECULAR_WEIGHT>
1231.386

> <EXACT_MASS>
1230.603333147

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
130.25164283284954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-yl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.057696460000003336

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079413291050507

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674145048599721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377572678144

> <JCHEM_POLAR_SURFACE_AREA>
376.66

> <JCHEM_REFRACTIVITY>
291.80979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]-4-methylpent-4-en-2-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      29.231   0.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.832   1.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.905   3.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.377   3.008   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.775   1.590   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.702   0.360   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.450   4.238   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.922   4.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.995   5.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.596   6.697   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.466   5.092   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.865   3.674   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.791   2.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.320   2.632   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.247   1.402   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.190   1.027   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.661   0.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.060  -0.579   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.987  -1.809   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.531  -0.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.604   0.463   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.206   1.881   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.734   2.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.336   3.486   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.076   0.275   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.149   1.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.620   1.317   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.693   2.547   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.295   3.965   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.824   4.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.751   2.923   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.279   3.111   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.425   5.570   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.498   6.800   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.100   8.218   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.173   9.448   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.644   9.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.043   7.842   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.970   6.612   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.368   5.195   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.514   7.654   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.718  10.490   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.775  10.865   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.848  12.095   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.284  -2.356   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.130  -3.227   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.110   0.233   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.067   1.773   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.288   2.505   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.599   1.698   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -3.954   2.430   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.556   0.159   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.379   2.580   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.335   4.119   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.019   4.852   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.647   4.926   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      17.930  -2.184   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      29.507   4.613   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      31.361   2.154   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      32.288   0.924   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      30.158  -0.682   0.000  0.00  0.00           O+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   84                                                  
CONECT    3    2    4   83                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   82                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45   27   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   57   81                                             
CONECT   50   49   51   54                                                  
CONECT   51   50   46   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   49   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   64   67                                             
CONECT   61   60   56   62   80                                             
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   60   65                                                  
CONECT   65   64   66   69   79                                             
CONECT   66   65   67                                                       
CONECT   67   66   60   68                                                  
CONECT   68   67                                                            
CONECT   69   65   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   65                                                            
CONECT   80   61                                                            
CONECT   81   49                                                            
CONECT   82   20                                                            
CONECT   83    3                                                            
CONECT   84    2   85                                                       
CONECT   85   84                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₀H₉₄O₂₆

Average Mass

1231.3860 Da

Monoisotopic Mass

1230.60333 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@](C)(C[C@H](CC(C)=C)OC(C)=O)OC8=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C60H94O26/c1-25(2)19-28(79-27(4)62)20-59(9)36-14-17-58(8)30-11-12-35-56(5,6)37(15-16-57(35,7)29(30)13-18-60(36,58)55(73)86-59)82-54-49(39(66)34(24-77-54)81-53-42(69)40(67)38(65)33(21-61)80-53)85-52-43(70)41(68)46(26(3)78-52)83-51-45(72)48(32(64)23-76-51)84-50-44(71)47(74-10)31(63)22-75-50/h11,26,28-29,31-54,61,63-72H,1,12-24H2,2-10H3/t26-,28+,29-,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50+,51+,52+,53+,54+,57-,58+,59+,60-/m1/s1

InChI Key

JYSTZZWMTXJPJT-DIBWJUDZSA-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
Synallactes nozawai	-	KNApSAcK

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
Steroidal glycoside
Oligosaccharide
Bile acid, alcohol, or derivatives
O-glycosyl compound
Glycosyl compound
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	0.058	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	376.66 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	291.81 m³·mol⁻¹	ChemAxon
Polarizability	130.25 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

162903645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Synallactoside B2 (NP0080911)

MOL for NP0080911 (Synallactoside B2)

3D MOL for NP0080911 (Synallactoside B2)

3D SDF for NP0080911 (Synallactoside B2)

3D-SDF for NP0080911 (Synallactoside B2)

PDB for NP0080911 (Synallactoside B2)

3D PDB for NP0080911 (Synallactoside B2)

SMILES for NP0080911 (Synallactoside B2)

INCHI for NP0080911 (Synallactoside B2)

Structure for NP0080911 (Synallactoside B2)

3D Structure for NP0080911 (Synallactoside B2)