NP-MRD: Showing NP-Card for Cleistetroside 7 (NP0081039)

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Record Information

Version

2.0

Created at

2022-04-29 02:01:35 UTC

Updated at

2022-04-29 02:01:35 UTC

NP-MRD ID

NP0081039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cleistetroside 7

Description

(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Cleistetroside 7 is found in Cleistopholis glauca. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204012D          

 71 74  0  0  1  0            999 V2000
   -8.5737   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 32 36  1  6  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 49  1  1  0  0  0
 22 50  1  6  0  0  0
 21 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 11 55  1  1  0  0  0
 10 56  1  6  0  0  0
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  3 60  1  6  0  0  0
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  2 64  1  6  0  0  0
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  1 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
M  END

     RDKit          3D

149152  0  0  0  0  0  0  0  0999 V2000
   17.1928    0.2969    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0170    0.3993    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4811   -1.0122   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3434   -0.9102   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   -0.0776   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -0.5466    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9817   -1.9230    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -2.3887    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8932   -1.9183    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522   -0.5242    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117    0.0799    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493   -0.6641   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1814   -0.1678   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0735   -0.4855    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9348   -0.1933   -0.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8232    0.9103   -1.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.3909   -2.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0055   -0.7435   -3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    0.0087   -2.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6148    0.3268   -4.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5119   -0.9039   -4.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6715   -0.6175   -0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3091   -0.3667   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165   -1.3976   -1.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5267   -2.7525   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0431   -1.2835    0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2055   -2.0826   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6354   -4.0266    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5116    0.1321    0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.2012    0.6801    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2305    2.0056    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3997    4.4200    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782    3.7031   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6074    2.7961   -3.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    0.4020   -3.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.5973   -0.2484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5200   -1.9731   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.3607    1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7921   -0.6252    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.9833    0.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5639   -3.1572    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0542    1.0666    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1185    0.3671    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3260    0.8627   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2275    1.0503    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253   -1.6135   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2160   -1.4578    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6888   -0.4504   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204012D          

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 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  3 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  2 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
  1 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1

> <INCHI_KEY>
SATJSENDFLNNKT-UWPGBMIESA-N

> <FORMULA>
C48H78O23

> <MOLECULAR_WEIGHT>
1023.129

> <EXACT_MASS>
1022.493388772

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
107.24179036547059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyloxan-4-yl]oxy}-6-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.1129210119999975

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.607455149031153

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.014062227340757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679363737095767

> <JCHEM_POLAR_SURFACE_AREA>
292.3299999999999

> <JCHEM_REFRACTIVITY>
237.3303000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyloxan-4-yl]oxy}-6-methyloxan-4-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     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -17.338   0.770   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -18.672   3.080   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6   68                                                  
CONECT    2    1    3   64                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   56                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   49                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   31                                                            
CONECT   50   22                                                            
CONECT   51   21   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   11                                                            
CONECT   56   10   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    3   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    2   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68    1   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₈O₂₃

Average Mass

1023.1290 Da

Monoisotopic Mass

1022.49339 Da

IUPAC Name

(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyloxan-4-yl]oxy}-6-methyloxan-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1

InChI Key

SATJSENDFLNNKT-UWPGBMIESA-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
Cleistopholis glauca	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hexacarboxylic acid or derivatives
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.55	ALOGPS
logP	4.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	292.33 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	237.33 m³·mol⁻¹	ChemAxon
Polarizability	107.24 Å³	ChemAxon
Number of Rings	4	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

163090564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cleistetroside 7 (NP0081039)

MOL for NP0081039 (Cleistetroside 7)

3D MOL for NP0081039 (Cleistetroside 7)

3D SDF for NP0081039 (Cleistetroside 7)

3D-SDF for NP0081039 (Cleistetroside 7)

PDB for NP0081039 (Cleistetroside 7)

3D PDB for NP0081039 (Cleistetroside 7)

SMILES for NP0081039 (Cleistetroside 7)

INCHI for NP0081039 (Cleistetroside 7)

Structure for NP0081039 (Cleistetroside 7)

3D Structure for NP0081039 (Cleistetroside 7)