NP-MRD: Showing NP-Card for (3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one (NP0305264)

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Record Information

Version

2.0

Created at

2022-09-10 20:56:33 UTC

Updated at

2022-09-10 20:56:33 UTC

NP-MRD ID

NP0305264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one

Description

6'-O-alpha-D-Xylopyranosylalangiside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 6'-O-alpha-D-Xylopyranosylalangiside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222562D          

 45 50  0  0  1  0            999 V2000
    5.6370   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -4.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4643   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -3.9432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0044   -3.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9242   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2278   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
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  8 20  1  0  0  0  0
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 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
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 43 31  1  1  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
 28 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END

     RDKit          3D

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 35 75  1  0
M  END


  Mrv1652309102222562D          

 45 50  0  0  1  0            999 V2000
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   -0.5740   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -4.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4643   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -3.9432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0044   -3.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9242   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 31  1  1  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
 28 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2[C@H]3C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)N3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO14/c1-3-13-15-7-17-14-8-18(32)20(40-2)6-12(14)4-5-31(17)27(39)16(15)9-41-28(13)45-30-26(38)24(36)23(35)21(44-30)11-43-29-25(37)22(34)19(33)10-42-29/h3,6,8-9,13,15,17,19,21-26,28-30,32-38H,1,4-5,7,10-11H2,2H3/t13-,15+,17-,19-,21-,22+,23-,24+,25-,26-,28+,29-,30+/m1/s1

> <INCHI_KEY>
MEEQMJBHUXXUGY-RRCROMLWSA-N

> <FORMULA>
C30H39NO14

> <MOLECULAR_WEIGHT>
637.635

> <EXACT_MASS>
637.23705494

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.73229471313437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-13-one

> <JCHEM_LOGP>
-1.6456211993333318

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.928549387550136

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.802557882490687

> <JCHEM_PKA_STRONGEST_BASIC>
0.054277893086266626

> <JCHEM_POLAR_SURFACE_AREA>
217.29999999999998

> <JCHEM_REFRACTIVITY>
150.78179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.522  -4.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010  -4.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.465  -4.741   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.567  -5.323   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.576  -6.488   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.071  -7.943   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.080  -9.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.592  -8.816   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.600  -9.980   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.096  -7.361   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.608  -7.070   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.088  -6.197   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.592  -4.741   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.449  -2.995   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.063  -2.704   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.457  -1.831   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.953  -0.376   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.978  -0.958   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.490  -1.249   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      11.531   0.497   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.092  -0.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.067  -4.450   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43                                                  
CONECT   43   42   31   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   28    3                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
6'-O-a-D-Xylopyranosylalangiside	Generator
6'-O-Α-D-xylopyranosylalangiside	Generator

Chemical Formula

C₃₀H₃₉NO₁₄

Average Mass

637.6350 Da

Monoisotopic Mass

637.23705 Da

IUPAC Name

(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-13-one

Traditional Name

(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-13-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2[C@H]3C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)N3CCC2=C1

InChI Identifier

InChI=1S/C30H39NO14/c1-3-13-15-7-17-14-8-18(32)20(40-2)6-12(14)4-5-31(17)27(39)16(15)9-41-28(13)45-30-26(38)24(36)23(35)21(44-30)11-43-29-25(37)22(34)19(33)10-42-29/h3,6,8-9,13,15,17,19,21-26,28-30,32-38H,1,4-5,7,10-11H2,2H3/t13-,15+,17-,19-,21-,22+,23-,24+,25-,26-,28+,29-,30+/m1/s1

InChI Key

MEEQMJBHUXXUGY-RRCROMLWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Piperidinone
Oxane
Piperidine
Benzenoid
Vinylogous ester
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Polyol
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
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	-1.6	ChemAxon
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	0.054	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.78 m³·mol⁻¹	ChemAxon
Polarizability	64.73 Å³	ChemAxon
Number of Rings	6	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

C00027255

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

101937994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one (NP0305264)

MOL for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

3D MOL for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

3D SDF for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

3D-SDF for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

PDB for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

3D PDB for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

SMILES for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

INCHI for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

Structure for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)

3D Structure for NP0305264 ((3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-13-one)