NP-MRD: Showing NP-Card for [(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate (NP0211314)

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Record Information

Version

2.0

Created at

2022-09-05 09:33:22 UTC

Updated at

2022-09-05 09:33:23 UTC

NP-MRD ID

NP0211314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate

Description

[(1S,2S,4S,5S,6R,10S)-5-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl acetate 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. [(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate is found in Rehmannia glutinosa. Based on a literature review very few articles have been published on [(1S,2S,4S,5S,6R,10S)-5-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211332D          

 63 67  0  0  1  0            999 V2000
   -1.8580    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    1.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8535   -0.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4995   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -5.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -4.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.4086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0568   -2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6410   -1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -0.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0335   -0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  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  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
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 30 31  1  0  0  0  0
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 33 27  1  1  0  0  0
 15 33  1  0  0  0  0
 19 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  6  0  0  0
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 39 44  1  0  0  0  0
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 49 50  1  6  0  0  0
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 49 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
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  6 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
    7.1776   -1.1356    5.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -0.7953    5.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -1.5033    5.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.2282    4.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    0.5977    3.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.5265    2.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7505   -0.2079    2.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.2272    0.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5366   -0.0329    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.0846   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.3711   -1.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7634    1.6449   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0126    2.8039   -1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5696   -0.0104    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3654    1.5085    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052211332D          

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M  END
> <DATABASE_ID>
NP0211314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](OC(C)=O)[C@@H]5O[C@]5(COC(C)=O)[C@@H]34)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O24/c1-15(40)50-12-25-29(54-18(4)43)31(56-20(6)45)33(58-22(8)47)37(60-25)51-13-26-30(55-19(5)44)32(57-21(7)46)34(59-23(9)48)38(61-26)62-36-27-24(10-11-49-36)28(53-17(3)42)35-39(27,63-35)14-52-16(2)41/h10-11,24-38H,12-14H2,1-9H3/t24-,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1

> <INCHI_KEY>
XJNRIFPCIDAJQZ-MEMNSBLJSA-N

> <FORMULA>
C39H50O24

> <MOLECULAR_WEIGHT>
902.805

> <EXACT_MASS>
902.26920249

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.10110301828479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,4S,5S,6R,10S)-5-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl acetate

> <JCHEM_LOGP>
-1.2325105623333392

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654185546299504

> <JCHEM_POLAR_SURFACE_AREA>
295.38

> <JCHEM_REFRACTIVITY>
191.96830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,4S,5S,6R,10S)-5-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.468   3.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.581   2.493   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.214   0.997   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.059   2.923   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.171   1.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.805   0.362   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.326  -0.068   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.960  -1.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.482  -1.995   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.115  -3.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.524  -2.856   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.799  -3.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.156  -4.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.490  -4.392   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.320  -4.783   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.799  -5.213   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.165  -6.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.053  -7.774   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.644  -7.140   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.575  -7.343   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.538  -8.409   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.171  -9.904   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.016  -7.978   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.861  -6.052   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.227  -4.556   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.973  -7.117   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.072  -2.629   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.706  -4.125   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.818  -5.190   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.452  -6.686   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.297  -4.760   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.551  -2.199   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.663  -3.264   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.142  -2.833   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.254  -3.898   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.508  -1.337   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.917  -0.703   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.396  -0.272   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.762   1.224   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.650   2.289   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.241   1.654   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   59                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   15   19                                                  
CONECT   34   13   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   11   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    8   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54    6   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2S,4S,5S,6R,10S)-5-(Acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₉H₅₀O₂₄

Average Mass

902.8050 Da

Monoisotopic Mass

902.26920 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](OC(C)=O)[C@@H]5O[C@]5(COC(C)=O)[C@@H]34)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C39H50O24/c1-15(40)50-12-25-29(54-18(4)43)31(56-20(6)45)33(58-22(8)47)37(60-25)51-13-26-30(55-19(5)44)32(57-21(7)46)34(59-23(9)48)38(61-26)62-36-27-24(10-11-49-36)28(53-17(3)42)35-39(27,63-35)14-52-16(2)41/h10-11,24-38H,12-14H2,1-9H3/t24-,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1

InChI Key

XJNRIFPCIDAJQZ-MEMNSBLJSA-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

Species Name	Source	Reference
Rehmannia glutinosa	LOTUS Database	35616633

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

O-glycosyl compound
Disaccharide
Oxane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	-1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	295.38 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	191.97 m³·mol⁻¹	ChemAxon
Polarizability	86.1 Å³	ChemAxon
Number of Rings	5	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

162875539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate (NP0211314)

MOL for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

3D MOL for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

3D SDF for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

3D-SDF for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

PDB for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

3D PDB for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

SMILES for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

INCHI for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

Structure for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)

3D Structure for NP0211314 ([(1s,2s,4s,5s,6r,10s)-5-(acetyloxy)-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2s,3r,4s,5s,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl acetate)