NP-MRD: Showing NP-Card for 6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate (NP0241622)

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Record Information

Version

2.0

Created at

2022-09-07 01:45:05 UTC

Updated at

2022-09-07 01:45:06 UTC

NP-MRD ID

NP0241622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

Description

6-({6-[(6-{[2-Formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate is found in Ornithogalum umbellatum. 6-({6-[(6-{[2-Formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500002D          

 62 69  0  0  0  0            999 V2000
   -8.9734    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0401    3.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128    2.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0340   -1.8176    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  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 30 46  1  0  0  0  0
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 27 48  1  0  0  0  0
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 21 57  1  0  0  0  0
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 19 59  1  0  0  0  0
 59 60  1  0  0  0  0
 14 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
   14.5243    3.4119    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582    2.6814    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201500002D          

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M  END
> <DATABASE_ID>
NP0241622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(OC(C)=O)C1O)OC1C(CO)OC(OC2C(C)OC(OC3CCC4(C=O)C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O19/c1-19-31(48)27(58-21(3)46)14-30(56-19)61-37-28(16-44)60-39(35(52)33(37)50)62-36-20(2)57-38(34(51)32(36)49)59-23-5-10-41(18-45)25-6-9-40(4)24(22-13-29(47)55-17-22)8-12-43(40,54)26(25)7-11-42(41,53)15-23/h13,18-20,23-28,30-39,44,48-54H,5-12,14-17H2,1-4H3

> <INCHI_KEY>
GRLPUQORKFXICV-UHFFFAOYSA-N

> <FORMULA>
C43H64O19

> <MOLECULAR_WEIGHT>
884.966

> <EXACT_MASS>
884.404179841

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.57412701192716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.0085863676666673

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.946410916436164

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826287062572955

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896009723721936

> <JCHEM_POLAR_SURFACE_AREA>
286.89

> <JCHEM_REFRACTIVITY>
207.71020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -16.750   1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.234   1.316   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -14.242   0.139   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -12.726   0.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.202   1.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.195   3.036   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.672   4.484   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.665   5.662   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -13.141   7.110   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -15.181   5.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.711   2.765   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -15.704   3.942   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -11.733  -0.767   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.217  -0.496   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.694   0.952   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.687   2.130   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.178   1.223   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.655   2.672   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.185   0.046   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.637   0.859   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.716  -2.580   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.708  -1.402   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -9.224  -1.673   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.748  -3.122   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -11.263  -3.393   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    2   12                                                  
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   60                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   59                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   57                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33   46                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   33   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   30   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   27                                                       
CONECT   49   38   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   49                                                       
CONECT   55   25   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   21   58                                                  
CONECT   58   57                                                            
CONECT   59   19   60                                                       
CONECT   60   59   14   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Value	Source
6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetic acid	Generator
6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₄₃H₆₄O₁₉

Average Mass

884.9660 Da

Monoisotopic Mass

884.40418 Da

IUPAC Name

6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

Traditional Name

6-({6-[(6-{[2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(CC(OC(C)=O)C1O)OC1C(CO)OC(OC2C(C)OC(OC3CCC4(C=O)C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C43H64O19/c1-19-31(48)27(58-21(3)46)14-30(56-19)61-37-28(16-44)60-39(35(52)33(37)50)62-36-20(2)57-38(34(51)32(36)49)59-23-5-10-41(18-45)25-6-9-40(4)24(22-13-29(47)55-17-22)8-12-43(40,54)26(25)7-11-42(41,53)15-23/h13,18-20,23-28,30-39,44,48-54H,5-12,14-17H2,1-4H3

InChI Key

GRLPUQORKFXICV-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
Ornithogalum umbellatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutane lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monosaccharide
Oxane
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ALOGPS
logP	-1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	286.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.71 m³·mol⁻¹	ChemAxon
Polarizability	91.57 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 6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate (NP0241622)

MOL for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

3D MOL for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

3D SDF for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

3D-SDF for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

PDB for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

3D PDB for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

SMILES for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

INCHI for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

Structure for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)

3D Structure for NP0241622 (6-({6-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate)