NP-MRD: Showing NP-Card for 1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate (NP0269985)

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Record Information

Version

2.0

Created at

2022-09-08 15:37:52 UTC

Updated at

2022-09-08 15:37:52 UTC

NP-MRD ID

NP0269985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate

Description

1-(11,14-Dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)ethyl 3-methylbutanoate 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. 1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate is found in Dregea sinensis. Based on a literature review very few articles have been published on 1-(11,14-dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)ethyl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217372D          

 58 63  0  0  1  0            999 V2000
    9.6133   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8936   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -4.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6420   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102   -2.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2220    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4310   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5496   -4.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2693   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
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 21 47  1  0  0  0  0
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 18 49  1  0  0  0  0
 13 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

134139  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082217372D          

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  3 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0269985

> <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)OC2CCC3(C)C(CCC4C3CC(OC(=O)CC(C)C)C3(C)C(O)(CCC43O)C(C)OC(=O)CC(C)C)C2)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O13/c1-24(2)18-36(46)55-28(7)44(49)16-17-45(50)31-13-12-29-20-30(14-15-42(29,8)32(31)21-35(43(44,45)9)57-37(47)19-25(3)4)56-38-23-34(52-11)41(27(6)54-38)58-39-22-33(51-10)40(48)26(5)53-39/h24-35,38-41,48-50H,12-23H2,1-11H3/t26-,27-,28?,29?,30?,31?,32?,33-,34-,35?,38-,39-,40-,41-,42?,43?,44?,45?/m0/s1

> <INCHI_KEY>
FHWNDERUYOHTBH-AELLRKNVSA-N

> <FORMULA>
C45H76O13

> <MOLECULAR_WEIGHT>
825.09

> <EXACT_MASS>
824.528592507

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.1528094313521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(11,14-dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)ethyl 3-methylbutanoate

> <JCHEM_LOGP>
5.928017268

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.471379614885109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9136977149895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.233537150403448

> <JCHEM_POLAR_SURFACE_AREA>
168.66999999999996

> <JCHEM_REFRACTIVITY>
212.27470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(11,14-dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)ethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      17.945 -10.097   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.468  -8.649   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.998  -6.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.441  -3.846   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.401  -5.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.394  -6.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.910  -6.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.871  -8.191   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.034  -1.800   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.407  -0.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.414   0.642   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.884  -1.984   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.632  -2.255   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.625  -1.077   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.155  -3.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.671  -3.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.194  -5.423   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.664  -2.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.568  -1.678   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   33   34   47                                             
CONECT   33   32                                                            
CONECT   34   32   35   36   45                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   21   32   48                                             
CONECT   48   47                                                            
CONECT   49   18   13                                                       
CONECT   50   11   51                                                       
CONECT   51   50    7   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
1-(11,14-Dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0,.0,]heptadecan-14-yl)ethyl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₅H₇₆O₁₃

Average Mass

825.0900 Da

Monoisotopic Mass

824.52859 Da

IUPAC Name

1-(11,14-dihydroxy-5-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-[(3-methylbutanoyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)ethyl 3-methylbutanoate

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)OC2CCC3(C)C(CCC4C3CC(OC(=O)CC(C)C)C3(C)C(O)(CCC43O)C(C)OC(=O)CC(C)C)C2)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C45H76O13/c1-24(2)18-36(46)55-28(7)44(49)16-17-45(50)31-13-12-29-20-30(14-15-42(29,8)32(31)21-35(43(44,45)9)57-37(47)19-25(3)4)56-38-23-34(52-11)41(27(6)54-38)58-39-22-33(51-10)40(48)26(5)53-39/h24-35,38-41,48-50H,12-23H2,1-11H3/t26-,27-,28?,29?,30?,31?,32?,33-,34-,35?,38-,39-,40-,41-,42?,43?,44?,45?/m0/s1

InChI Key

FHWNDERUYOHTBH-AELLRKNVSA-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
Dregea sinensis	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
Pregnane-skeleton
Steroid ester
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.93	ChemAxon
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	212.27 m³·mol⁻¹	ChemAxon
Polarizability	93.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

5316965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate (NP0269985)

MOL for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

3D MOL for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

3D SDF for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

3D-SDF for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

PDB for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

3D PDB for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

SMILES for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

INCHI for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

Structure for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)

3D Structure for NP0269985 (1-(1,3a-dihydroxy-7-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-11-[(3-methylbutanoyl)oxy]-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl)ethyl 3-methylbutanoate)