NP-MRD: Showing NP-Card for (-)-Synallactoside A2 (NP0080909)

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Record Information

Version

2.0

Created at

2022-04-29 01:53:03 UTC

Updated at

2022-04-29 01:53:03 UTC

NP-MRD ID

NP0080909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Synallactoside A2

Description

478698-80-5 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Synallactoside A2 is found in Synallactes nozawai. Based on a literature review very few articles have been published on 478698-80-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203532D          

 96106  0  0  1  0            999 V2000
   15.4851    1.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9816    1.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6593    0.2937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8405    0.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3439    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182   -0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6994   -0.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3771   -1.4265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8736   -2.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5582   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3840   -0.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2028   -0.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5251    0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    0.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7463   -0.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9274   -0.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7532    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    1.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8943    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120    0.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1224    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    2.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4378    1.5658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2566    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9481    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    4.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

200210  0  0  0  0  0  0  0  0999 V2000
    3.8134   -6.9425   11.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203532D          

 96106  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0080909

> <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]5OC[C@@H](O)[C@H](OC)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H104O30/c1-27(2)20-30(88-29(4)68)21-65(9)39-15-18-64(8)32-12-13-38-62(5,6)40(16-17-63(38,7)31(32)14-19-66(39,64)61(80)96-65)91-60-54(42(73)37(26-86-60)90-59-48(79)53(41(72)36(22-67)89-59)94-56-46(77)51(82-11)34(70)24-84-56)95-58-44(75)43(74)49(28(3)87-58)92-57-47(78)52(35(71)25-85-57)93-55-45(76)50(81-10)33(69)23-83-55/h12,28,30-31,33-60,67,69-79H,1,13-26H2,2-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1

> <INCHI_KEY>
OLFFOVXPJYCGNU-OACVNCKQSA-N

> <FORMULA>
C66H104O30

> <MOLECULAR_WEIGHT>
1377.528

> <EXACT_MASS>
1376.661241949

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
145.13955865524463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <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)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,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-hydroxyoxan-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>
1.30

> <JCHEM_LOGP>
-0.43967773999999854

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.992450043616289

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.608283606340478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552453083338436

> <JCHEM_POLAR_SURFACE_AREA>
424.5800000000001

> <JCHEM_REFRACTIVITY>
323.01179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,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-hydroxyoxan-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      28.905   3.196   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      29.231   0.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.702   0.360   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      27.377   3.008   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.101  -1.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.572  -1.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.971  -2.663   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.897  -3.893   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.442  -2.851   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.515  -1.621   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.117  -0.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.645  -0.015   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      12.970   6.612   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.043   7.842   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      14.173   9.448   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.100   8.218   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.628   8.406   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.775  10.865   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.848  12.095   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.319  11.907   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.392  13.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.994  14.555   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.522  14.742   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.449  13.513   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.978  13.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.124  16.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.652  16.348   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.067  15.784   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.718  10.490   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.514   7.654   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.587   8.884   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.284  -2.356   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.130  -3.227   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.110   0.233   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.067   1.773   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.288   2.505   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -2.599   1.698   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -3.954   2.430   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -2.556   0.159   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       1.379   2.580   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.335   4.119   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.019   4.852   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       2.647   4.926   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      17.930  -2.184   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      30.158  -0.682   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      31.361   2.154   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      31.962   3.571   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      29.507   4.613   0.000  0.00  0.00           O+0
CONECT    1    2    6   96                                                  
CONECT    2    1    3   94                                                  
CONECT    3    2    4   93                                                  
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   92                                                  
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   55                                                  
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   53                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49                                                            
CONECT   51   45                                                            
CONECT   52   37                                                            
CONECT   53   36   54                                                       
CONECT   54   53                                                            
CONECT   55   27   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   67   91                                             
CONECT   60   59   61   64                                                  
CONECT   61   60   56   62   63                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   59   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   74   77                                             
CONECT   71   70   66   72   90                                             
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   70   75                                                  
CONECT   75   74   76   79   89                                             
CONECT   76   75   77                                                       
CONECT   77   76   70   78                                                  
CONECT   78   77                                                            
CONECT   79   75   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   80   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   75                                                            
CONECT   90   71                                                            
CONECT   91   59                                                            
CONECT   92   20                                                            
CONECT   93    3                                                            
CONECT   94    2   95                                                       
CONECT   95   94                                                            
CONECT   96    1                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₁₀₄O₃₀

Average Mass

1377.5280 Da

Monoisotopic Mass

1376.66124 Da

IUPAC Name

(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,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-hydroxyoxan-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

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]5OC[C@@H](O)[C@H](OC)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C66H104O30/c1-27(2)20-30(88-29(4)68)21-65(9)39-15-18-64(8)32-12-13-38-62(5,6)40(16-17-63(38,7)31(32)14-19-66(39,64)61(80)96-65)91-60-54(42(73)37(26-86-60)90-59-48(79)53(41(72)36(22-67)89-59)94-56-46(77)51(82-11)34(70)24-84-56)95-58-44(75)43(74)49(28(3)87-58)92-57-47(78)52(35(71)25-85-57)93-55-45(76)50(81-10)33(69)23-83-55/h12,28,30-31,33-60,67,69-79H,1,13-26H2,2-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1

InChI Key

OLFFOVXPJYCGNU-OACVNCKQSA-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
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organooxygen compound
Organic oxide
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	1.3	ALOGPS
logP	-0.44	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	424.58 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	323.01 m³·mol⁻¹	ChemAxon
Polarizability	145.14 Å³	ChemAxon
Number of Rings	11	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

C00046445

Chemspider ID

9030602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10855311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Synallactoside A2 (NP0080909)

MOL for NP0080909 ((-)-Synallactoside A2)

3D MOL for NP0080909 ((-)-Synallactoside A2)

3D SDF for NP0080909 ((-)-Synallactoside A2)

3D-SDF for NP0080909 ((-)-Synallactoside A2)

PDB for NP0080909 ((-)-Synallactoside A2)

3D PDB for NP0080909 ((-)-Synallactoside A2)

SMILES for NP0080909 ((-)-Synallactoside A2)

INCHI for NP0080909 ((-)-Synallactoside A2)

Structure for NP0080909 ((-)-Synallactoside A2)

3D Structure for NP0080909 ((-)-Synallactoside A2)