NP-MRD: Showing NP-Card for (1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate (NP0217294)

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Record Information

Version

2.0

Created at

2022-09-05 17:36:03 UTC

Updated at

2022-09-05 17:36:03 UTC

NP-MRD ID

NP0217294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate

Description

Kidjoranin-3-O-beta-digitoxopyranoside, also known as kidjoranin glycoside, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate is found in Cynanchum auriculatum. Based on a literature review very few articles have been published on kidjoranin-3-O-beta-digitoxopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219362D          

 46 51  0  0  1  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309052219362D          

 46 51  0  0  1  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -7.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -8.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -8.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -7.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 33 45  1  0  0  0  0
  4 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0217294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(=O)\C=C\C4=CC=CC=C4)[C@]4(C)[C@@](O)(CC[C@]4(O)[C@]3(O)CC=C2C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
PIWUFWOLNMAXSJ-WAHAIZDPSA-N

> <FORMULA>
C36H48O10

> <MOLECULAR_WEIGHT>
640.77

> <EXACT_MASS>
640.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.18034501898008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
2.7289870246666643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918638640309862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.322799094092193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525582667675677

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
168.42399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <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       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.688  -6.367   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.675 -12.574   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.668 -13.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.145 -15.200   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.629 -15.471   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.636 -14.294   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.159 -12.845   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   45                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   45                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   10   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   33    4    8   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Kidjoranin glycoside	ChEBI
Kidjoranin-3-O-b-digitoxopyranoside	Generator
Kidjoranin-3-O-β-digitoxopyranoside	Generator

Chemical Formula

C₃₆H₄₈O₁₀

Average Mass

640.7700 Da

Monoisotopic Mass

640.32475 Da

IUPAC Name

(1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(=O)\C=C\C4=CC=CC=C4)[C@]4(C)[C@@](O)(CC[C@]4(O)[C@]3(O)CC=C2C1)C(C)=O

InChI Identifier

InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1

InChI Key

PIWUFWOLNMAXSJ-WAHAIZDPSA-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
Cynanchum auriculatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-oxosteroid
Steroid ester
Pregnane-skeleton
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-5-steroid
Cinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Styrene
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Alpha-hydroxy ketone
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cinnamate ester (CHEBI:66145 )
methyl ketone (CHEBI:66145 )
deoxy hexoside (CHEBI:66145 )
steroid ester (CHEBI:66145 )
17beta-hydroxy steroid (CHEBI:66145 )
steroid saponin (CHEBI:66145 )

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	2.73	ChemAxon
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.42 m³·mol⁻¹	ChemAxon
Polarizability	68.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

28540424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697800

PDB ID

Not Available

ChEBI ID

66145

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate (NP0217294)

MOL for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0217294 ((1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate)