NP-MRD: Showing NP-Card for 1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone (NP0155832)

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Record Information

Version

2.0

Created at

2022-09-02 12:57:39 UTC

Updated at

2022-09-02 12:57:40 UTC

NP-MRD ID

NP0155832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone

Description

Esculentin Steroid, also known as esculentin, 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-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone is found in Oxystelma esculentum. Based on a literature review very few articles have been published on Esculentin Steroid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214572D          

 59 65  0  0  0  0            999 V2000
    6.9542   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  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
    2.9511    1.3835    0.0000 O   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
    4.2663   -1.2846    0.0000 O   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
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    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1102   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3966   -7.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527   -6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -7.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6420   -3.2265    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 33  1  0  0  0  0
  7 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 44 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 39 59  1  0  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
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   -9.3420    1.4686   -0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022214572D          

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M  END
> <DATABASE_ID>
NP0155832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C4C(O)C(O)C5(C)CC(O)(CC5(O)C4(O)CC=C3C2)C(C)=O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O17/c1-19-29(44)34(53-9)30(45)37(56-19)59-33-21(3)55-28(16-26(33)52-8)58-32-20(2)54-27(15-25(32)51-7)57-24-11-12-38(5)23(14-24)10-13-41(49)35(38)31(46)36(47)39(6)17-40(48,22(4)43)18-42(39,41)50/h10,19-21,24-37,44-50H,11-18H2,1-9H3

> <INCHI_KEY>
DPMVYTYRMGJDQQ-UHFFFAOYSA-N

> <FORMULA>
C42H68O17

> <MOLECULAR_WEIGHT>
844.989

> <EXACT_MASS>
844.44565073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.32269506115134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,13,16,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl)ethan-1-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.184785823333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.622298953799895

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.106635042709122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3155041643640653

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999991

> <JCHEM_REFRACTIVITY>
204.7115

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,13,16,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.981  -4.210   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.769   2.573   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.069   0.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.858  -0.891   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.147   1.580   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.451  -6.836   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.927  -8.284   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.429 -10.368   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.945 -10.097   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.937 -11.274   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.453 -11.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.414 -12.723   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.407 -13.900   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.898 -12.994   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.375 -14.442   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.859 -14.713   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.906 -11.816   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.390 -12.087   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.468  -8.649   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.998  -6.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   22   15   32                                             
CONECT   32   31                                                            
CONECT   33   12    7                                                       
CONECT   34    5   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   46   56                                                  
CONECT   56   55                                                            
CONECT   57   44   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   39                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
Esculentin	MeSH

Chemical Formula

C₄₂H₆₈O₁₇

Average Mass

844.9890 Da

Monoisotopic Mass

844.44565 Da

IUPAC Name

1-(5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,13,16,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl)ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C4C(O)C(O)C5(C)CC(O)(CC5(O)C4(O)CC=C3C2)C(C)=O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

InChI Identifier

InChI=1S/C42H68O17/c1-19-29(44)34(53-9)30(45)37(56-19)59-33-21(3)55-28(16-26(33)52-8)58-32-20(2)54-27(15-25(32)51-7)57-24-11-12-38(5)23(14-24)10-13-41(49)35(38)31(46)36(47)39(6)17-40(48,22(4)43)18-42(39,41)50/h10,19-21,24-37,44-50H,11-18H2,1-9H3

InChI Key

DPMVYTYRMGJDQQ-UHFFFAOYSA-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
Oxystelma esculentum	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
Oligosaccharide
Androstane-skeleton
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Oxacycle
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.28	ALOGPS
logP	-0.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	204.71 m³·mol⁻¹	ChemAxon
Polarizability	90.32 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

163746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone (NP0155832)

MOL for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

3D MOL for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

3D SDF for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

3D-SDF for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

PDB for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

3D PDB for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

SMILES for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

INCHI for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

Structure for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)

3D Structure for NP0155832 (1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b,10,11-pentahydroxy-9a,11a-dimethyl-1h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl)ethanone)