NP-MRD: Showing NP-Card for 1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate (NP0253170)

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Record Information

Version

2.0

Created at

2022-09-07 16:57:47 UTC

Updated at

2022-09-07 16:57:47 UTC

NP-MRD ID

NP0253170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate

Description

14-Acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylate 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-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate is found in Solanum abutiloides. 14-Acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121517362D          

 65 72  0  0  0  0            999 V2000
    0.1517   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5018    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    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  0  0  0  0  0  0  0  0  0  0
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    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
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   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7943    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 23  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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   10.8430    0.1556    1.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2054    0.4696    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.2354   -0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7845   -0.0714   -0.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121517362D          

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M  END
> <DATABASE_ID>
NP0253170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CC(C)CO1)C(=O)OC1CC2C3CC=C4CC(CCC4(C)C3CCC2(C)C1C(C)=O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O19/c1-19-16-46(57-7,58-18-19)43(56)63-28-15-27-25-9-8-23-14-24(10-12-44(23,5)26(25)11-13-45(27,6)30(28)20(2)48)61-42-39(65-41-36(54)34(52)32(50)22(4)60-41)37(55)38(29(17-47)62-42)64-40-35(53)33(51)31(49)21(3)59-40/h8,19,21-22,24-42,47,49-55H,9-18H2,1-7H3

> <INCHI_KEY>
DHHHINNFLMEBAG-UHFFFAOYSA-N

> <FORMULA>
C46H72O19

> <MOLECULAR_WEIGHT>
929.063

> <EXACT_MASS>
928.466780098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.54544332160094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7585210443333341

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371741346362327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88374097636156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782844878647

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
223.19150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       0.283  -2.529   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.763  -2.100   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.132  -0.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.803   0.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.693   1.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.904   3.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.335   1.121   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.606  -0.395   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.757  -0.136   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.257  -5.652   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.886  -1.622   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.893  -0.445   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.423   2.181   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.932   1.274   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.455   2.723   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      20.441   0.368   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    3                                                       
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   15   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   14   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   12   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   20   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   35   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
14-Acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylic acid	Generator
14-Acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylic acid	Generator

Chemical Formula

C₄₆H₇₂O₁₉

Average Mass

929.0630 Da

Monoisotopic Mass

928.46678 Da

IUPAC Name

14-acetyl-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl 2-methoxy-4-methyloxolane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(CC(C)CO1)C(=O)OC1CC2C3CC=C4CC(CCC4(C)C3CCC2(C)C1C(C)=O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H72O19/c1-19-16-46(57-7,58-18-19)43(56)63-28-15-27-25-9-8-23-14-24(10-12-44(23,5)26(25)11-13-45(27,6)30(28)20(2)48)61-42-39(65-41-36(54)34(52)32(50)22(4)60-41)37(55)38(29(17-47)62-42)64-40-35(53)33(51)31(49)21(3)59-40/h8,19,21-22,24-42,47,49-55H,9-18H2,1-7H3

InChI Key

DHHHINNFLMEBAG-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
Solanum abutiloides	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
20-oxosteroid
Steroid ester
Pregnane-skeleton
Oxosteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	0.43	ALOGPS
logP	0.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	223.19 m³·mol⁻¹	ChemAxon
Polarizability	99.55 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate (NP0253170)

MOL for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

3D MOL for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

3D SDF for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

3D-SDF for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

PDB for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

3D PDB for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

SMILES for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

INCHI for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

Structure for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)

3D Structure for NP0253170 (1-acetyl-7-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl 2-methoxy-4-methyloxolane-2-carboxylate)