NP-MRD: Showing NP-Card for (-)-Sublanceoside I1 (NP0072396)

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Record Information

Version

2.0

Created at

2022-04-28 17:44:50 UTC

Updated at

2022-04-28 17:44:50 UTC

NP-MRD ID

NP0072396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sublanceoside I1

Description

(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one 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. (-)-Sublanceoside I1 is found in Cynanchum sublanceolatum and Vincetoxicum sublanceolatum. Based on a literature review very few articles have been published on (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219442D          

 54 60  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5855    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.8646    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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 14 16  1  6  0  0  0
 13 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  6  0  0  0
 30 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 29 45  1  6  0  0  0
 45 46  1  0  0  0  0
 20 47  1  6  0  0  0
  8 48  1  1  0  0  0
  2 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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   -8.0359    0.3318    1.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219442D          

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  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 29 45  1  6  0  0  0
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  8 48  1  1  0  0  0
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2CC3=CC[C@@H]4[C@H](CC[C@H](C5=C(C)OC=C5)C4=O)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22-,23+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,39-,40-,41+/m1/s1

> <INCHI_KEY>
XKWWUEUBVBEWMG-IXWGXZHPSA-N

> <FORMULA>
C41H62O13

> <MOLECULAR_WEIGHT>
762.934

> <EXACT_MASS>
762.419042056

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30002090215375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.6520199486666645

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.770225726561389

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.085172598302211

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7424292229714053

> <JCHEM_POLAR_SURFACE_AREA>
153.74

> <JCHEM_REFRACTIVITY>
194.2863

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.056   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.826   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.056  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.516  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.746   8.772   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.516   7.438   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.746  11.439   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.564  12.773   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.874  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.104  10.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.564  10.106   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.874   8.772   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.874  14.107   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.826  11.439   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.056  12.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.939   2.016   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.403   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.403   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.939  -0.476   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.463   3.481   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   49                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   15   48                                             
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    8                                                       
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   29   46                                                       
CONECT   46   45                                                            
CONECT   47   20                                                            
CONECT   48    8                                                            
CONECT   49    2   50   53                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49                                                       
CONECT   54   50                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₃

Average Mass

762.9340 Da

Monoisotopic Mass

762.41904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2CC3=CC[C@@H]4[C@H](CC[C@H](C5=C(C)OC=C5)C4=O)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22-,23+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,39-,40-,41+/m1/s1

InChI Key

XKWWUEUBVBEWMG-IXWGXZHPSA-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
Cynanchum sublanceolatum	Plant	KNApSAcK
Vincetoxicum sublanceolatum	LOTUS Database	35616633

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
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	3.25	ALOGPS
logP	4.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.29 m³·mol⁻¹	ChemAxon
Polarizability	85.3 Å³	ChemAxon
Number of Rings	7	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

17252022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16093717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sublanceoside I1 (NP0072396)

MOL for NP0072396 ((-)-Sublanceoside I1)

3D MOL for NP0072396 ((-)-Sublanceoside I1)

3D SDF for NP0072396 ((-)-Sublanceoside I1)

3D-SDF for NP0072396 ((-)-Sublanceoside I1)

PDB for NP0072396 ((-)-Sublanceoside I1)

3D PDB for NP0072396 ((-)-Sublanceoside I1)

SMILES for NP0072396 ((-)-Sublanceoside I1)

INCHI for NP0072396 ((-)-Sublanceoside I1)

Structure for NP0072396 ((-)-Sublanceoside I1)

3D Structure for NP0072396 ((-)-Sublanceoside I1)